5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile

C16H11ClN4 — CID 82200377

IUPAC5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C16H11ClN4/c17-13-7-4-8-14(10-13)21-16(15(11-18)19-20-21)9-12-5-2-1-3-6-12/h1-8,10H,9H2
InChIKeySHJBVENGNKMLAD-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.38
Rot. Bonds3

About 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile

5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile (PubChem CID 82200377) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
PubChem CID82200377
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cccc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C16H11ClN4/c17-13-7-4-8-14(10-13)21-16(15(11-18)19-20-21)9-12-5-2-1-3-6-12/h1-8,10H,9H2
InChIKeySHJBVENGNKMLAD-UHFFFAOYSA-N
XLogP3.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
N-[3-(5-benzyl-4-cyanotriazol-1-yl)phenyl]acetamide
CID 94938971
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947
5-(1H-indol-3-ylmethyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 94938256
5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine
CID 164681831
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile (CID 82200377) is 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2cccc(Cl)c2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile?
The InChIKey is SHJBVENGNKMLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-13-7-4-8-14(10-13)21-16(15(11-18)19-20-21)9-12-5-2-1-3-6-12/h1-8,10H,9H2.
What are the key properties of 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile?
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82200377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).