1-benzyl-5-chloro-4-(4-methylphenyl)triazole

C16H14ClN3 — CID 72701212

IUPAC1-benzyl-5-chloro-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C16H14ClN3/c1-12-7-9-14(10-8-12)15-16(17)20(19-18-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyQOFWGZNJRAOFOD-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.96
Rot. Bonds3

About 1-benzyl-5-chloro-4-(4-methylphenyl)triazole

1-benzyl-5-chloro-4-(4-methylphenyl)triazole (PubChem CID 72701212) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-benzyl-5-chloro-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-4-(4-methylphenyl)triazole
PubChem CID72701212
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name1-benzyl-5-chloro-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C16H14ClN3/c1-12-7-9-14(10-8-12)15-16(17)20(19-18-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyQOFWGZNJRAOFOD-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
1-benzyl-5-(2-methylphenyl)-4-phenyltriazole
CID 101446629
5-chloro-1-[[4-[5-(difluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]-4-phenyltriazole
CID 163214830
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
1-benzyl-4,5-dichloro-2-(4-methylphenyl)imidazole
CID 45112125
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
[1-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methanol
CID 82203213
3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
CID 11594304
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole
CID 154630229
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-4-(4-methylphenyl)triazole?
The IUPAC name of 1-benzyl-5-chloro-4-(4-methylphenyl)triazole (CID 72701212) is 1-benzyl-5-chloro-4-(4-methylphenyl)triazole.
What is the SMILES notation for 1-benzyl-5-chloro-4-(4-methylphenyl)triazole?
The canonical SMILES for 1-benzyl-5-chloro-4-(4-methylphenyl)triazole is Cc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of 1-benzyl-5-chloro-4-(4-methylphenyl)triazole?
The InChIKey is QOFWGZNJRAOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-12-7-9-14(10-8-12)15-16(17)20(19-18-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 1-benzyl-5-chloro-4-(4-methylphenyl)triazole?
1-benzyl-5-chloro-4-(4-methylphenyl)triazole has a molecular weight of 283.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-4-(4-methylphenyl)triazole is sourced from PubChem (CID 72701212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).