4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

C16H10F4N6 — CID 85470280

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H10F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-6H,(H4,22,23,24,25,26)
InChIKeyOPKOVJZJTAWGIQ-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.83
Rot. Bonds3

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 85470280) has the molecular formula C16H10F4N6 and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID85470280
Molecular FormulaC16H10F4N6
Molecular Weight362.29 g/mol
Exact Mass362.09
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H10F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-6H,(H4,22,23,24,25,26)
InChIKeyOPKOVJZJTAWGIQ-UHFFFAOYSA-N
XLogP3.83
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (CID 85470280) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is OPKOVJZJTAWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-6H,(H4,22,23,24,25,26).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 362.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 85470280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).