3-butyl-1-chloro-1,2,4-triazole

C6H10ClN3 — CID 169084532

IUPAC3-butyl-1-chloro-1,2,4-triazole
SMILESCCCCc1ncn(Cl)n1
InChIInChI=1S/C6H10ClN3/c1-2-3-4-6-8-5-10(7)9-6/h5H,2-4H2,1H3
InChIKeyWHOFHALLGLDUMF-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.62
Rot. Bonds3

About 3-butyl-1-chloro-1,2,4-triazole

3-butyl-1-chloro-1,2,4-triazole (PubChem CID 169084532) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is 3-butyl-1-chloro-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-1-chloro-1,2,4-triazole
PubChem CID169084532
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name3-butyl-1-chloro-1,2,4-triazole
SMILESCCCCc1ncn(Cl)n1
InChIInChI=1S/C6H10ClN3/c1-2-3-4-6-8-5-10(7)9-6/h5H,2-4H2,1H3
InChIKeyWHOFHALLGLDUMF-UHFFFAOYSA-N
XLogP1.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-1,2,4-triazole-1-carboxamide
CID 150268150
N-[(3-butyl-1,2,4-triazol-1-yl)methyl]-N-pentylpentan-1-amine
CID 159936567
2,4-dibutyl-6-propyl-1,3,5-triazine
CID 59908452
4-(3-butyl-1,2,4-triazol-1-yl)-N,N-dimethylaniline
CID 141055076
5-butyl-2-methyltetrazole;ethane
CID 144800630
2-butylpyrazolo[1,5-a][1,3,5]triazine
CID 22115514
3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole
CID 172619669
1-(4-ethoxyphenyl)-3-pentyl-1,2,4-triazole
CID 91159572
2-nonylpyrimidine
CID 23297050
2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
CID 18778700
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-fluoro-5-pentyltetrazole
CID 69031362

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-chloro-1,2,4-triazole?
The IUPAC name of 3-butyl-1-chloro-1,2,4-triazole (CID 169084532) is 3-butyl-1-chloro-1,2,4-triazole.
What is the SMILES notation for 3-butyl-1-chloro-1,2,4-triazole?
The canonical SMILES for 3-butyl-1-chloro-1,2,4-triazole is CCCCc1ncn(Cl)n1.
What is the InChIKey of 3-butyl-1-chloro-1,2,4-triazole?
The InChIKey is WHOFHALLGLDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-2-3-4-6-8-5-10(7)9-6/h5H,2-4H2,1H3.
What are the key properties of 3-butyl-1-chloro-1,2,4-triazole?
3-butyl-1-chloro-1,2,4-triazole has a molecular weight of 159.62 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-chloro-1,2,4-triazole is sourced from PubChem (CID 169084532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).