4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole

C17H29N3O2S — CID 127741962

IUPAC4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)CCC2CC(C)CC(C)C2)n1C1CC1
InChIInChI=1S/C17H29N3O2S/c1-12-8-13(2)10-15(9-12)6-7-23(21,22)11-17-19-18-14(3)20(17)16-4-5-16/h12-13,15-16H,4-11H2,1-3H3
InChIKeyJSTVULSJRMKVPQ-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.30
Rot. Bonds6

About 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole

4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole (PubChem CID 127741962) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole
PubChem CID127741962
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)CCC2CC(C)CC(C)C2)n1C1CC1
InChIInChI=1S/C17H29N3O2S/c1-12-8-13(2)10-15(9-12)6-7-23(21,22)11-17-19-18-14(3)20(17)16-4-5-16/h12-13,15-16H,4-11H2,1-3H3
InChIKeyJSTVULSJRMKVPQ-UHFFFAOYSA-N
XLogP3.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole (CID 127741962) is 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole is Cc1nnc(CS(=O)(=O)CCC2CC(C)CC(C)C2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole?
The InChIKey is JSTVULSJRMKVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12-8-13(2)10-15(9-12)6-7-23(21,22)11-17-19-18-14(3)20(17)16-4-5-16/h12-13,15-16H,4-11H2,1-3H3.
What are the key properties of 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole?
4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole has a molecular weight of 339.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(3,5-dimethylcyclohexyl)ethylsulfonylmethyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 127741962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).