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

C9H6IN5 — CID 66092750

IUPAC1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)cc2I)n1
InChIInChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAVDNOGPMUURNJT-UHFFFAOYSA-N
MW311.09 g/mol
LogP1.33
Rot. Bonds1

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

1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 66092750) has the molecular formula C9H6IN5 and a molecular weight of 311.09 g/mol. Its IUPAC name is 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID66092750
Molecular FormulaC9H6IN5
Molecular Weight311.09 g/mol
Exact Mass310.97
IUPAC Name1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)cc2I)n1
InChIInChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAVDNOGPMUURNJT-UHFFFAOYSA-N
XLogP1.33
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile (CID 66092750) is 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(N)cc2I)n1.
What is the InChIKey of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AVDNOGPMUURNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN5/c10-7-3-6(12)1-2-8(7)15-5-13-9(4-11)14-15/h1-3,5H,12H2.
What are the key properties of 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile?
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 311.09 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 66092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).