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

C16H14ClN3O — CID 72701213

IUPAC1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-9-7-13(8-10-14)15-16(17)20(19-18-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyZWDRVASHLPEAIH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.66
Rot. Bonds4

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

1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole (PubChem CID 72701213) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
PubChem CID72701213
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-9-7-13(8-10-14)15-16(17)20(19-18-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyZWDRVASHLPEAIH-UHFFFAOYSA-N
XLogP3.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893
1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole
CID 154722735
[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
CID 172809587
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole (CID 72701213) is 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole is COc1ccc(-c2nnn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole?
The InChIKey is ZWDRVASHLPEAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-21-14-9-7-13(8-10-14)15-16(17)20(19-18-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole?
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole has a molecular weight of 299.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 72701213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).