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

C15H27N5OS — CID 3232088

IUPAC1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1nnc(CCNC(=O)NC2CCCCC2)n1C(C)C
InChIInChI=1S/C15H27N5OS/c1-11(2)20-13(18-19-15(20)22-3)9-10-16-14(21)17-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H2,16,17,21)
InChIKeySUKMVIDDWBOPQZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.76
Rot. Bonds6

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

1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 3232088) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID3232088
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC Name1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCSc1nnc(CCNC(=O)NC2CCCCC2)n1C(C)C
InChIInChI=1S/C15H27N5OS/c1-11(2)20-13(18-19-15(20)22-3)9-10-16-14(21)17-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H2,16,17,21)
InChIKeySUKMVIDDWBOPQZ-UHFFFAOYSA-N
XLogP2.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.76
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-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 3232088) is 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CSc1nnc(CCNC(=O)NC2CCCCC2)n1C(C)C.
What is the InChIKey of 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is SUKMVIDDWBOPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-11(2)20-13(18-19-15(20)22-3)9-10-16-14(21)17-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 325.48 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 3232088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).