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

C9H8N6 — CID 72714702

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C9H8N6/c10-5-6-1-3-7(4-2-6)12-9-13-8(11)14-15-9/h1-4H,(H4,11,12,13,14,15)
InChIKeyHEPNLFKTJOUWPV-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.00
Rot. Bonds2

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

4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile (PubChem CID 72714702) has the molecular formula C9H8N6 and a molecular weight of 200.21 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
PubChem CID72714702
Molecular FormulaC9H8N6
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C9H8N6/c10-5-6-1-3-7(4-2-6)12-9-13-8(11)14-15-9/h1-4H,(H4,11,12,13,14,15)
InChIKeyHEPNLFKTJOUWPV-UHFFFAOYSA-N
XLogP1.00
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-4-fluorobenzonitrile
CID 121320303
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129131941
3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715731
(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid
CID 15226977
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one
CID 10590248
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
CID 164647656

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile (CID 72714702) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile is N#Cc1ccc(Nc2n[nH]c(N)n2)cc1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile?
The InChIKey is HEPNLFKTJOUWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6/c10-5-6-1-3-7(4-2-6)12-9-13-8(11)14-15-9/h1-4H,(H4,11,12,13,14,15).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile?
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile has a molecular weight of 200.21 g/mol, XLogP of 1.00, 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]benzonitrile is sourced from PubChem (CID 72714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).