(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone

C16H12ClN3O — CID 106865176

IUPAC(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H12ClN3O/c1-11-7-8-13(14(17)9-11)16(21)15-10-18-19-20(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyRVWSHSHEXQXARA-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.46
Rot. Bonds3

About (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone

(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 106865176) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
PubChem CID106865176
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H12ClN3O/c1-11-7-8-13(14(17)9-11)16(21)15-10-18-19-20(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyRVWSHSHEXQXARA-UHFFFAOYSA-N
XLogP3.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-4-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114686157
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(5-fluoro-2-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685719
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118
(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
CID 115806451
(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691830
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(6-methyl-2-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114685792
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
CID 114689684

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone (CID 106865176) is (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone is Cc1ccc(C(=O)c2cnnn2-c2ccccc2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is RVWSHSHEXQXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-11-7-8-13(14(17)9-11)16(21)15-10-18-19-20(15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 297.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 106865176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).