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

C9H6F2N6 — CID 72714892

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(Nc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C9H6F2N6/c10-6-1-4(2-7(11)5(6)3-12)14-9-15-8(13)16-17-9/h1-2H,(H4,13,14,15,16,17)
InChIKeyNCSQBTMZLQUIHI-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.28
Rot. Bonds2

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

4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile (PubChem CID 72714892) has the molecular formula C9H6F2N6 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
PubChem CID72714892
Molecular FormulaC9H6F2N6
Molecular Weight236.19 g/mol
Exact Mass236.06
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(Nc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C9H6F2N6/c10-6-1-4(2-7(11)5(6)3-12)14-9-15-8(13)16-17-9/h1-2H,(H4,13,14,15,16,17)
InChIKeyNCSQBTMZLQUIHI-UHFFFAOYSA-N
XLogP1.28
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile (CID 72714892) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile is N#Cc1c(F)cc(Nc2n[nH]c(N)n2)cc1F.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile?
The InChIKey is NCSQBTMZLQUIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N6/c10-6-1-4(2-7(11)5(6)3-12)14-9-15-8(13)16-17-9/h1-2H,(H4,13,14,15,16,17).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile?
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile has a molecular weight of 236.19 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile is sourced from PubChem (CID 72714892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).