Des-(1-(sec-butyl)-1H-1,2,4-triazol-5(4H)-one) Itraconazole - CAS 1437468-62-6

Catalog:	BB068459
Product Name:	Des-(1-(sec-butyl)-1H-1,2,4-triazol-5(4H)-one) Itraconazole
CAS:	1437468-62-6
Synonyms:	4-(4-(4-(((2R,4S)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)aniline; 4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-benzenamine

Technical Data

IUPAC Name:	4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline
Description:	Des-(1-(sec-butyl)-1H-1,2,4-triazol-5(4H)-one) Itraconazole is an Itraconazole (I937500) impurity. Itraconazole (I937500), an orally active antimycotic structurally related to Ketoconazole; an antifungal agent. It is a COVID19-related research product.
Molecular Weight:	581.49
Molecular Formula:	C29H30Cl2N6O3
Canonical SMILES:	C1CN(CCN1C2=CC=C(C=C2)N)C3=CC=C(C=C3)OCC4COC(O4)(CN5C=NC=N5)C6=C(C=C(C=C6)Cl)Cl
InChI:	InChI=1S/C29H30Cl2N6O3/c30-21-1-10-27(28(31)15-21)29(18-37-20-33-19-34-37)39-17-26(40-29)16-38-25-8-6-24(7-9-25)36-13-11-35(12-14-36)23-4-2-22(32)3-5-23/h1-10,15,19-20,26H,11-14,16-18,32H2/t26-,29-/m0/s1
InChI Key:	XTWNAMDDCDZPGP-WNJJXGMVSA-N
References:	Espinel-Ingroff, A., et al. Antimicrob. Agents Chemother., 26, 5 (1984); Heykants, J., et al. Mycoses, 32, Suppl 1, 67 (1989); Sugar, A.M.,et al. Curr. Clin. Top. Infect. Dis., 13, 74 (1993).

Complexity:	794
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	580.1756442
Formal Charge:	0
Heavy Atom Count:	40
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	580.1756442
Rotatable Bond Count:	8
Topological Polar Surface Area:	90.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.1