(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone

C16H12FN3O — CID 114686118

IUPAC(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1cc(F)cc(C(=O)c2cnnn2-c2ccccc2)c1
InChIInChI=1S/C16H12FN3O/c1-11-7-12(9-13(17)8-11)16(21)15-10-18-19-20(15)14-5-3-2-4-6-14/h2-10H,1H3
InChIKeyOMRZJOPBYMMRKR-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.95
Rot. Bonds3

About (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone

(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone (PubChem CID 114686118) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
PubChem CID114686118
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
SMILESCc1cc(F)cc(C(=O)c2cnnn2-c2ccccc2)c1
InChIInChI=1S/C16H12FN3O/c1-11-7-12(9-13(17)8-11)16(21)15-10-18-19-20(15)14-5-3-2-4-6-14/h2-10H,1H3
InChIKeyOMRZJOPBYMMRKR-UHFFFAOYSA-N
XLogP2.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-2-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685719
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(3,5-difluorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330104
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
(6-methyl-2-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114685792
(3-methyl-4-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114686157
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone (CID 114686118) is (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone is Cc1cc(F)cc(C(=O)c2cnnn2-c2ccccc2)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
The InChIKey is OMRZJOPBYMMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-11-7-12(9-13(17)8-11)16(21)15-10-18-19-20(15)14-5-3-2-4-6-14/h2-10H,1H3.
What are the key properties of (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone?
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone has a molecular weight of 281.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 114686118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).