1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile

C14H7ClFN5O — CID 171779042

IUPAC1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1
InChIInChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22)
InChIKeyMQIQMJFCOUNXQF-UHFFFAOYSA-N
MW315.70 g/mol
LogP2.29
Rot. Bonds2

About 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile

1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile (PubChem CID 171779042) has the molecular formula C14H7ClFN5O and a molecular weight of 315.70 g/mol. Its IUPAC name is 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
PubChem CID171779042
Molecular FormulaC14H7ClFN5O
Molecular Weight315.70 g/mol
Exact Mass315.03
IUPAC Name1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1
InChIInChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22)
InChIKeyMQIQMJFCOUNXQF-UHFFFAOYSA-N
XLogP2.29
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile
CID 134535025
1-[4-chloro-2-(2-methoxy-4-pyridinyl)phenyl]triazole-4-carbonitrile
CID 171779034
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one
CID 136969576
1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carbonitrile
CID 121262887
1-[4-chloro-2-[1-(4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123237687
5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969573
ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
CID 137135843
1-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123461388
1-[4-chloro-2-[1-[3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile
CID 123575304
2-[5-chloro-2-(4-trimethylsilyltriazol-1-yl)phenyl]-3-methyl-1H-pyridin-4-one
CID 175952460
5-chloro-2-[4-(6-fluoro-2-pyridinyl)triazol-1-yl]benzonitrile
CID 166329019
(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide
CID 154972150

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile (CID 171779042) is 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile is N#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1.
What is the InChIKey of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The InChIKey is MQIQMJFCOUNXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22).
What are the key properties of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile has a molecular weight of 315.70 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 171779042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).