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

C14H22N4O3S2 — CID 18144183

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S2/c1-2-6-18(11-5-7-23(20,21)9-11)12(19)8-22-14-15-13(16-17-14)10-3-4-10/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyQFOTXDRYPZCJIF-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.20
Rot. Bonds7

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

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 18144183) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID18144183
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S2/c1-2-6-18(11-5-7-23(20,21)9-11)12(19)8-22-14-15-13(16-17-14)10-3-4-10/h10-11H,2-9H2,1H3,(H,15,16,17)
InChIKeyQFOTXDRYPZCJIF-UHFFFAOYSA-N
XLogP1.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 18144183) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)CSc1n[nH]c(C2CC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is QFOTXDRYPZCJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-2-6-18(11-5-7-23(20,21)9-11)12(19)8-22-14-15-13(16-17-14)10-3-4-10/h10-11H,2-9H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 358.49 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 18144183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).