1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile

C10H6N6 — CID 104712353

IUPAC1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ccc(N)c(-n2cnc(C#N)n2)c1
InChIInChI=1S/C10H6N6/c11-4-7-1-2-8(13)9(3-7)16-6-14-10(5-12)15-16/h1-3,6H,13H2
InChIKeySUKPBDLFOVZTBG-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.59
Rot. Bonds1

About 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile

1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 104712353) has the molecular formula C10H6N6 and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID104712353
Molecular FormulaC10H6N6
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ccc(N)c(-n2cnc(C#N)n2)c1
InChIInChI=1S/C10H6N6/c11-4-7-1-2-8(13)9(3-7)16-6-14-10(5-12)15-16/h1-3,6H,13H2
InChIKeySUKPBDLFOVZTBG-UHFFFAOYSA-N
XLogP0.59
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708
1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
CID 103590875
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
CID 103139530
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
CID 61176623
1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63593181
1-(7-aminoquinolin-4-yl)-1,2,4-triazole-3-carbonitrile
CID 103002014
1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
CID 104613158

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile (CID 104712353) is 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ccc(N)c(-n2cnc(C#N)n2)c1.
What is the InChIKey of 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is SUKPBDLFOVZTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6/c11-4-7-1-2-8(13)9(3-7)16-6-14-10(5-12)15-16/h1-3,6H,13H2.
What are the key properties of 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 210.20 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 104712353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).