2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C18H22N4O3S2 — CID 3490946

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S2/c1-21(15-9-10-27(24,25)12-15)16(23)11-26-18-20-19-17(13-7-8-13)22(18)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyOJMOJQFJBIRKPX-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.88
Rot. Bonds6

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 3490946) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID3490946
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S2/c1-21(15-9-10-27(24,25)12-15)16(23)11-26-18-20-19-17(13-7-8-13)22(18)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyOJMOJQFJBIRKPX-UHFFFAOYSA-N
XLogP1.88
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 3490946) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is OJMOJQFJBIRKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-21(15-9-10-27(24,25)12-15)16(23)11-26-18-20-19-17(13-7-8-13)22(18)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 406.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 3490946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).