3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole

C11H19N3S — CID 86790923

IUPAC3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1CCCCCC1
InChIInChI=1S/C11H19N3S/c1-14-9-12-13-11(14)15-8-10-6-4-2-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyXUVVMNDRHUVQBI-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.88
Rot. Bonds3

About 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole

3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 86790923) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID86790923
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1CCCCCC1
InChIInChI=1S/C11H19N3S/c1-14-9-12-13-11(14)15-8-10-6-4-2-3-5-7-10/h9-10H,2-8H2,1H3
InChIKeyXUVVMNDRHUVQBI-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole (CID 86790923) is 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCC1CCCCCC1.
What is the InChIKey of 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is XUVVMNDRHUVQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-14-9-12-13-11(14)15-8-10-6-4-2-3-5-7-10/h9-10H,2-8H2,1H3.
What are the key properties of 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 225.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylmethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 86790923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).