(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone

C16H11ClFN3O — CID 21488592

IUPAC(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1nncn1-c1ccc(F)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H11ClFN3O/c1-10-20-19-9-21(10)15-7-6-11(18)8-13(15)16(22)12-4-2-3-5-14(12)17/h2-9H,1H3
InChIKeyPAJLUIRETOEYRY-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.60
Rot. Bonds3

About (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone

(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 21488592) has the molecular formula C16H11ClFN3O and a molecular weight of 315.74 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID21488592
Molecular FormulaC16H11ClFN3O
Molecular Weight315.74 g/mol
Exact Mass315.06
IUPAC Name(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1nncn1-c1ccc(F)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H11ClFN3O/c1-10-20-19-9-21(10)15-7-6-11(18)8-13(15)16(22)12-4-2-3-5-14(12)17/h2-9H,1H3
InChIKeyPAJLUIRETOEYRY-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-difluorophenyl)-[2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488632
(2-bromo-5-fluorophenyl)-(2-chlorophenyl)methanone
CID 114963342
2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
CID 20565723
[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-(2-fluorophenyl)methanone
CID 21497352
(2-chlorophenyl)-[2-(1,2,4-triazol-4-yl)-5-(trifluoromethyl)phenyl]methanone
CID 21488613
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
CID 82513342
5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid
CID 20565790
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
CID 21488611
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
(2-chlorophenyl)-(2-fluoro-4-methylphenyl)methanone
CID 114963346
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone (CID 21488592) is (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone is Cc1nncn1-c1ccc(F)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is PAJLUIRETOEYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O/c1-10-20-19-9-21(10)15-7-6-11(18)8-13(15)16(22)12-4-2-3-5-14(12)17/h2-9H,1H3.
What are the key properties of (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone?
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 315.74 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 21488592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).