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

C10H6N6 — CID 115499708

IUPAC1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)c(C#N)c2)n1
InChIInChI=1S/C10H6N6/c11-4-7-3-8(1-2-9(7)13)16-6-14-10(5-12)15-16/h1-3,6H,13H2
InChIKeyIEKNHQOZWCUIAJ-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.59
Rot. Bonds1

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

1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 115499708) has the molecular formula C10H6N6 and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID115499708
Molecular FormulaC10H6N6
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)c(C#N)c2)n1
InChIInChI=1S/C10H6N6/c11-4-7-3-8(1-2-9(7)13)16-6-14-10(5-12)15-16/h1-3,6H,13H2
InChIKeyIEKNHQOZWCUIAJ-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

1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
CID 104613158
1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile
CID 63677142
2-amino-5-(3-methylpyrazol-1-yl)benzonitrile
CID 115499706
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
2-amino-5-(3-cyclopropylpyrazol-1-yl)benzonitrile
CID 115499705
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
1-(4-amino-3-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 115499714
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
5-amino-6-(3-cyano-1,2,4-triazol-1-yl)pyridine-3-carboxylic acid
CID 81439996

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile (CID 115499708) is 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(N)c(C#N)c2)n1.
What is the InChIKey of 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is IEKNHQOZWCUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6/c11-4-7-3-8(1-2-9(7)13)16-6-14-10(5-12)15-16/h1-3,6H,13H2.
What are the key properties of 1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile?
1-(4-amino-3-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-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 115499708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).