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

C17H26N4OS — CID 2404840

IUPACN-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1C1CC1
InChIInChI=1S/C17H26N4OS/c1-3-11-21-16(13-9-10-13)18-19-17(21)23-12-15(22)20(2)14-7-5-4-6-8-14/h3,13-14H,1,4-12H2,2H3
InChIKeySJAZIPLSUVKMFJ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.22
Rot. Bonds7

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

N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 2404840) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID2404840
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC NameN-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1C1CC1
InChIInChI=1S/C17H26N4OS/c1-3-11-21-16(13-9-10-13)18-19-17(21)23-12-15(22)20(2)14-7-5-4-6-8-14/h3,13-14H,1,4-12H2,2H3
InChIKeySJAZIPLSUVKMFJ-UHFFFAOYSA-N
XLogP3.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 2404840) is N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1C1CC1.
What is the InChIKey of N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is SJAZIPLSUVKMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-3-11-21-16(13-9-10-13)18-19-17(21)23-12-15(22)20(2)14-7-5-4-6-8-14/h3,13-14H,1,4-12H2,2H3.
What are the key properties of N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 334.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2404840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).