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

C18H24N4OS2 — CID 2603049

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1
InChIInChI=1S/C18H24N4OS2/c1-2-10-22-17(14-7-4-3-5-8-14)20-21-18(22)25-13-16(23)19-12-15-9-6-11-24-15/h2,6,9,11,14H,1,3-5,7-8,10,12-13H2,(H,19,23)
InChIKeyLBTXGLYYSXXYCD-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.98
Rot. Bonds8

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

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 2603049) has the molecular formula C18H24N4OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID2603049
Molecular FormulaC18H24N4OS2
Molecular Weight376.55 g/mol
Exact Mass376.14
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1
InChIInChI=1S/C18H24N4OS2/c1-2-10-22-17(14-7-4-3-5-8-14)20-21-18(22)25-13-16(23)19-12-15-9-6-11-24-15/h2,6,9,11,14H,1,3-5,7-8,10,12-13H2,(H,19,23)
InChIKeyLBTXGLYYSXXYCD-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 2603049) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LBTXGLYYSXXYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS2/c1-2-10-22-17(14-7-4-3-5-8-14)20-21-18(22)25-13-16(23)19-12-15-9-6-11-24-15/h2,6,9,11,14H,1,3-5,7-8,10,12-13H2,(H,19,23).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 376.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 2603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).