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

C15H10F2N6 — CID 85470332

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2F)cc1
InChIInChI=1S/C15H10F2N6/c16-11-5-10(20-15-21-14(19)22-23-15)6-12(17)13(11)9-3-1-8(7-18)2-4-9/h1-6H,(H4,19,20,21,22,23)
InChIKeyIZTPGLFVCODFNN-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.95
Rot. Bonds3

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile (PubChem CID 85470332) has the molecular formula C15H10F2N6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile
PubChem CID85470332
Molecular FormulaC15H10F2N6
Molecular Weight312.28 g/mol
Exact Mass312.09
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2F)cc1
InChIInChI=1S/C15H10F2N6/c16-11-5-10(20-15-21-14(19)22-23-15)6-12(17)13(11)9-3-1-8(7-18)2-4-9/h1-6H,(H4,19,20,21,22,23)
InChIKeyIZTPGLFVCODFNN-UHFFFAOYSA-N
XLogP2.95
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.95
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]-2,6-difluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile (CID 85470332) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile is N#Cc1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile?
The InChIKey is IZTPGLFVCODFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N6/c16-11-5-10(20-15-21-14(19)22-23-15)6-12(17)13(11)9-3-1-8(7-18)2-4-9/h1-6H,(H4,19,20,21,22,23).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorophenyl]benzonitrile has a molecular weight of 312.28 g/mol, XLogP of 2.95, 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]-2,6-difluorophenyl]benzonitrile is sourced from PubChem (CID 85470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).