1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea

C13H23N5OS — CID 6489571

IUPAC1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1nnc(CCNC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C13H23N5OS/c1-18-11(16-17-13(18)20-2)8-9-14-12(19)15-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H2,14,15,19)
InChIKeyISFFRCDODBJXLN-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.71
Rot. Bonds5

About 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea

1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 6489571) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID6489571
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1nnc(CCNC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C13H23N5OS/c1-18-11(16-17-13(18)20-2)8-9-14-12(19)15-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H2,14,15,19)
InChIKeyISFFRCDODBJXLN-UHFFFAOYSA-N
XLogP1.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea (CID 6489571) is 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea is CSc1nnc(CCNC(=O)NC2CCCCC2)n1C.
What is the InChIKey of 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is ISFFRCDODBJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-18-11(16-17-13(18)20-2)8-9-14-12(19)15-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea?
1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 297.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 6489571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).