1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine

C14H13IN6 — CID 68889842

IUPAC1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1ccccc1Nc1nc(N)n(-c2ncccc2I)n1
InChIInChI=1S/C14H13IN6/c1-9-5-2-3-7-11(9)18-14-19-13(16)21(20-14)12-10(15)6-4-8-17-12/h2-8H,1H3,(H3,16,18,19,20)
InChIKeyBIIICLJJQNQQIP-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.90
Rot. Bonds3

About 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine

1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 68889842) has the molecular formula C14H13IN6 and a molecular weight of 392.20 g/mol. Its IUPAC name is 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID68889842
Molecular FormulaC14H13IN6
Molecular Weight392.20 g/mol
Exact Mass392.02
IUPAC Name1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1ccccc1Nc1nc(N)n(-c2ncccc2I)n1
InChIInChI=1S/C14H13IN6/c1-9-5-2-3-7-11(9)18-14-19-13(16)21(20-14)12-10(15)6-4-8-17-12/h2-8H,1H3,(H3,16,18,19,20)
InChIKeyBIIICLJJQNQQIP-UHFFFAOYSA-N
XLogP2.90
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine (CID 68889842) is 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is Cc1ccccc1Nc1nc(N)n(-c2ncccc2I)n1.
What is the InChIKey of 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is BIIICLJJQNQQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN6/c1-9-5-2-3-7-11(9)18-14-19-13(16)21(20-14)12-10(15)6-4-8-17-12/h2-8H,1H3,(H3,16,18,19,20).
What are the key properties of 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine?
1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 392.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2-pyridinyl)-3-N-(2-methylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68889842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).