(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone

C15H11ClN4O — CID 114691830

IUPAC(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
SMILESNc1cc(C(=O)c2cnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O/c16-12-7-6-10(8-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9H,17H2
InChIKeyHJCCWXYHONWXQI-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.73
Rot. Bonds3

About (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone

(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 114691830) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
PubChem CID114691830
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
SMILESNc1cc(C(=O)c2cnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O/c16-12-7-6-10(8-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9H,17H2
InChIKeyHJCCWXYHONWXQI-UHFFFAOYSA-N
XLogP2.73
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(5-chlorothiophen-2-yl)-(3-phenyltriazol-4-yl)methanone
CID 115806451
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330203
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(5-bromothiophen-3-yl)-(3-phenyltriazol-4-yl)methanone
CID 105131212
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone (CID 114691830) is (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone is Nc1cc(C(=O)c2cnnn2-c2ccccc2)ccc1Cl.
What is the InChIKey of (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is HJCCWXYHONWXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c16-12-7-6-10(8-13(12)17)15(21)14-9-18-19-20(14)11-4-2-1-3-5-11/h1-9H,17H2.
What are the key properties of (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone?
(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 114691830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).