3-chloro-5-propan-2-yl-1H-1,2,4-triazole

C5H8ClN3 — CID 45492456

IUPAC3-chloro-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Cl)n[nH]1
InChIInChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKeyJDIJNDYVYVYVND-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.58
Rot. Bonds1

About 3-chloro-5-propan-2-yl-1H-1,2,4-triazole

3-chloro-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 45492456) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID45492456
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name3-chloro-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Cl)n[nH]1
InChIInChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9)
InChIKeyJDIJNDYVYVYVND-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 16682443
1H-1,2,4-Triazole, 3,5-dimethyl-
CID 139001
3,5-diethyl-1H-1,2,4-triazole
CID 15520387
5-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 2756463
1H-1,2,4-Triazole, 3-chloro-5-methyl-
CID 139923
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
3-Isopropyl-1H-1,2,4-triazole
CID 21547708
3-chloro-5-ethyl-1H-1,2,4-triazole
CID 49651905
5-Isobutyl-4H-1,2,4-triazol-3-amine
CID 4366578
3-Bromo-5-(propan-2-yl)-1H-1,2,4-triazole
CID 45493723
2-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 50988180
(5-Methyl-1H-1,2,4-triazol-3-yl)acetonitrile
CID 390144

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-1H-1,2,4-triazole (CID 45492456) is 3-chloro-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is JDIJNDYVYVYVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H,7,8,9).
What are the key properties of 3-chloro-5-propan-2-yl-1H-1,2,4-triazole?
3-chloro-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 145.59 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 45492456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).