1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole

C10H10IN3 — CID 166607518

IUPAC1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(I)ccc2C)n1
InChIInChI=1S/C10H10IN3/c1-7-3-4-9(11)5-10(7)14-6-12-8(2)13-14/h3-6H,1-2H3
InChIKeyDLFUHQWTTAMWKE-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.49
Rot. Bonds1

About 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole

1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole (PubChem CID 166607518) has the molecular formula C10H10IN3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole
PubChem CID166607518
Molecular FormulaC10H10IN3
Molecular Weight299.12 g/mol
Exact Mass298.99
IUPAC Name1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2cc(I)ccc2C)n1
InChIInChI=1S/C10H10IN3/c1-7-3-4-9(11)5-10(7)14-6-12-8(2)13-14/h3-6H,1-2H3
InChIKeyDLFUHQWTTAMWKE-UHFFFAOYSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole (CID 166607518) is 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole is Cc1ncn(-c2cc(I)ccc2C)n1.
What is the InChIKey of 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole?
The InChIKey is DLFUHQWTTAMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3/c1-7-3-4-9(11)5-10(7)14-6-12-8(2)13-14/h3-6H,1-2H3.
What are the key properties of 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole?
1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole has a molecular weight of 299.12 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-methylphenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 166607518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).