3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole

C15H23N5S — CID 166186305

IUPAC3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SCc2nccn2C)n1C1CCCC(C)C1
InChIInChI=1S/C15H23N5S/c1-11-5-4-6-13(9-11)20-12(2)17-18-15(20)21-10-14-16-7-8-19(14)3/h7-8,11,13H,4-6,9-10H2,1-3H3
InChIKeyAATWVCJDJJDFMZ-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.36
Rot. Bonds4

About 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole

3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 166186305) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID166186305
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1nnc(SCc2nccn2C)n1C1CCCC(C)C1
InChIInChI=1S/C15H23N5S/c1-11-5-4-6-13(9-11)20-12(2)17-18-15(20)21-10-14-16-7-8-19(14)3/h7-8,11,13H,4-6,9-10H2,1-3H3
InChIKeyAATWVCJDJJDFMZ-UHFFFAOYSA-N
XLogP3.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (CID 166186305) is 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is Cc1nnc(SCc2nccn2C)n1C1CCCC(C)C1.
What is the InChIKey of 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AATWVCJDJJDFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-11-5-4-6-13(9-11)20-12(2)17-18-15(20)21-10-14-16-7-8-19(14)3/h7-8,11,13H,4-6,9-10H2,1-3H3.
What are the key properties of 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 305.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylcyclohexyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 166186305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).