3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole

C16H14ClN3O — CID 63383428

IUPAC3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cn2c(Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-9-7-12(8-10-14)11-20-15(18-19-16(20)17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFTMDBCODBODDHX-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.66
Rot. Bonds4

About 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole

3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 63383428) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID63383428
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(Cn2c(Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-9-7-12(8-10-14)11-20-15(18-19-16(20)17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyFTMDBCODBODDHX-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

3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 63385746
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
1-[(4-methoxyphenyl)methyl]-2-phenyl-7-(trifluoromethyl)benzimidazole
CID 100949603
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
CID 59698734
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
CID 2214445
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole (CID 63383428) is 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole is COc1ccc(Cn2c(Cl)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is FTMDBCODBODDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-21-14-9-7-12(8-10-14)11-20-15(18-19-16(20)17)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole?
3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-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 3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).