5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole

C15H12ClN3 — CID 912792

IUPAC5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H12ClN3/c16-13-8-6-12(7-9-13)15-17-14(18-19-15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19)
InChIKeyGMVYCZKAKBUBCZ-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.72
Rot. Bonds3

About 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole

5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole (PubChem CID 912792) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
PubChem CID912792
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C15H12ClN3/c16-13-8-6-12(7-9-13)15-17-14(18-19-15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19)
InChIKeyGMVYCZKAKBUBCZ-UHFFFAOYSA-N
XLogP3.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568531
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazine-6-thione
CID 14540122
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
2-[[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]aniline
CID 66487832
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
(1R)-1-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropan-1-amine
CID 118879299

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole (CID 912792) is 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole is Clc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole?
The InChIKey is GMVYCZKAKBUBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-13-8-6-12(7-9-13)15-17-14(18-19-15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,19).
What are the key properties of 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole?
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole has a molecular weight of 269.74 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 912792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).