5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile

C14H7F3N6O — CID 137146927

IUPAC5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H7F3N6O/c15-14(16,17)8-3-1-7(2-4-8)13-19-9(5-11(24)20-13)12-10(6-18)21-23-22-12/h1-5H,(H,19,20,24)(H,21,22,23)
InChIKeyIPMHVJLMTAICEO-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.11
Rot. Bonds2

About 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile

5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 137146927) has the molecular formula C14H7F3N6O and a molecular weight of 332.25 g/mol. Its IUPAC name is 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
PubChem CID137146927
Molecular FormulaC14H7F3N6O
Molecular Weight332.25 g/mol
Exact Mass332.06
IUPAC Name5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H7F3N6O/c15-14(16,17)8-3-1-7(2-4-8)13-19-9(5-11(24)20-13)12-10(6-18)21-23-22-12/h1-5H,(H,19,20,24)(H,21,22,23)
InChIKeyIPMHVJLMTAICEO-UHFFFAOYSA-N
XLogP2.11
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 139891889
5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 122478987
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile
CID 122478997
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile
CID 122477483
5-[1-[3-(trifluoromethyl)phenyl]indol-6-yl]-2H-triazole-4-carbonitrile
CID 122478931
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691964
2-propyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 136691960
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783

Frequently Asked Questions

What is the IUPAC name of 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile (CID 137146927) is 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is IPMHVJLMTAICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N6O/c15-14(16,17)8-3-1-7(2-4-8)13-19-9(5-11(24)20-13)12-10(6-18)21-23-22-12/h1-5H,(H,19,20,24)(H,21,22,23).
What are the key properties of 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile?
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 332.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 137146927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).