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

C16H14N4O — CID 114691816

IUPAC(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2-c2ccccc2)cc1N
InChIInChI=1S/C16H14N4O/c1-11-7-8-12(9-14(11)17)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10H,17H2,1H3
InChIKeyHALFVQWZEAPQHS-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.39
Rot. Bonds3

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

(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 114691816) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
PubChem CID114691816
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2-c2ccccc2)cc1N
InChIInChI=1S/C16H14N4O/c1-11-7-8-12(9-14(11)17)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10H,17H2,1H3
InChIKeyHALFVQWZEAPQHS-UHFFFAOYSA-N
XLogP2.39
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.39
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-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691830
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(5-fluoro-2-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685719
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118
(3-methyl-4-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114686157
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(6-methyl-2-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114685792
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone (CID 114691816) is (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone is Cc1ccc(C(=O)c2cnnn2-c2ccccc2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is HALFVQWZEAPQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-7-8-12(9-14(11)17)16(21)15-10-18-19-20(15)13-5-3-2-4-6-13/h2-10H,17H2,1H3.
What are the key properties of (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 114691816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).