3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole

C13H16ClN3 — CID 63384540

IUPAC3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H16ClN3/c1-3-4-12-15-16-13(14)17(12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyXYBMTCWZZGSQHJ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.24
Rot. Bonds4

About 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole

3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole (PubChem CID 63384540) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
PubChem CID63384540
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H16ClN3/c1-3-4-12-15-16-13(14)17(12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyXYBMTCWZZGSQHJ-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-5-propyl-1,2,4-triazol-4-yl)methyl]-3-methylpyridine
CID 63385592
3-chloro-5-ethyl-4-[(3-methylphenyl)methyl]-1,2,4-triazole
CID 63385767
2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23800373
3-chloro-4-(2,2-difluoroethyl)-5-propyl-1,2,4-triazole
CID 115408772
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole
CID 63960247
3-chloro-4-(2-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole
CID 55182755
3-chloro-5-ethyl-4-[(3-fluorophenyl)methyl]-1,2,4-triazole
CID 63384652
3-chloro-4-[(1-methylcyclopentyl)methyl]-5-propyl-1,2,4-triazole
CID 63829791
3-chloro-4-pentan-3-yl-5-propyl-1,2,4-triazole
CID 63384290
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640
5-[(3-chloro-5-methyl-1,2,4-triazol-4-yl)methyl]-2-methylpyridine
CID 63385116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole (CID 63384540) is 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1Cc1ccc(C)cc1.
What is the InChIKey of 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole?
The InChIKey is XYBMTCWZZGSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-4-12-15-16-13(14)17(12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63384540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).