3-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol - CAS 1630763-56-2

Catalog:	BB051442
Product Name:	3-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol
CAS:	1630763-56-2
Synonyms:	1H-1,2,4-Triazole-1-propanol, 3-bromo-; 3-(3-Bromo-1H-1,2,4-triazol-1-yl)-1-propanol

Technical Data

Computed Properties

IUPAC Name:	3-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol
Molecular Weight:	206.04
Molecular Formula:	C5H8BrN3O
Canonical SMILES:	C1=NC(=NN1CCCO)Br
InChI:	InChI=1S/C5H8BrN3O/c6-5-7-4-9(8-5)2-1-3-10/h4,10H,1-3H2
InChI Key:	KCQPWNAMDBIWAG-UHFFFAOYSA-N
Boiling Point:	374.8±44.0°C (Predicted)
Purity:	≥95%
Density:	1.80±0.1 g/cm3 (Predicted)

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Related Functional Groups

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Halides

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Triazole/Tetrazole

[1005651-99-9]
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[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]
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Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.98507
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.98507
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6