2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide

C15H23N5O2S — CID 2603053

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC)nnc1C1CCCCC1
InChIInChI=1S/C15H23N5O2S/c1-3-9-20-13(11-7-5-4-6-8-11)18-19-15(20)23-10-12(21)17-14(22)16-2/h3,11H,1,4-10H2,2H3,(H2,16,17,21,22)
InChIKeyMWSLFYGULOFLQE-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.06
Rot. Bonds6

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide (PubChem CID 2603053) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
PubChem CID2603053
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC)nnc1C1CCCCC1
InChIInChI=1S/C15H23N5O2S/c1-3-9-20-13(11-7-5-4-6-8-11)18-19-15(20)23-10-12(21)17-14(22)16-2/h3,11H,1,4-10H2,2H3,(H2,16,17,21,22)
InChIKeyMWSLFYGULOFLQE-UHFFFAOYSA-N
XLogP2.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide (CID 2603053) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide is C=CCn1c(SCC(=O)NC(=O)NC)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
The InChIKey is MWSLFYGULOFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-3-9-20-13(11-7-5-4-6-8-11)18-19-15(20)23-10-12(21)17-14(22)16-2/h3,11H,1,4-10H2,2H3,(H2,16,17,21,22).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide has a molecular weight of 337.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 2603053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).