1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole

C10H16IN3 — CID 79785287

IUPAC1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole
SMILESCC1CC(C)CC(n2cnc(I)n2)C1
InChIInChI=1S/C10H16IN3/c1-7-3-8(2)5-9(4-7)14-6-12-10(11)13-14/h6-9H,3-5H2,1-2H3
InChIKeyBYMAVFYBSCSBEM-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.88
Rot. Bonds1

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

1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole (PubChem CID 79785287) has the molecular formula C10H16IN3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole
PubChem CID79785287
Molecular FormulaC10H16IN3
Molecular Weight305.16 g/mol
Exact Mass305.04
IUPAC Name1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole
SMILESCC1CC(C)CC(n2cnc(I)n2)C1
InChIInChI=1S/C10H16IN3/c1-7-3-8(2)5-9(4-7)14-6-12-10(11)13-14/h6-9H,3-5H2,1-2H3
InChIKeyBYMAVFYBSCSBEM-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.88
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-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole (CID 79785287) is 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole is CC1CC(C)CC(n2cnc(I)n2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole?
The InChIKey is BYMAVFYBSCSBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3/c1-7-3-8(2)5-9(4-7)14-6-12-10(11)13-14/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole?
1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole has a molecular weight of 305.16 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-3-iodo-1,2,4-triazole is sourced from PubChem (CID 79785287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).