2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide

C17H18N4OS — CID 686434

IUPAC2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
SMILESC[C@]1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C17H18N4OS/c1-17(12-15(22)18-13-8-4-2-5-9-13)19-16(23)21(20-17)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3,(H,18,22)(H,19,23)/t17-/m0/s1
InChIKeyADSICTPXYZSSMM-KRWDZBQOSA-N
MW326.43 g/mol
LogP2.63
Rot. Bonds4

About 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide

2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide (PubChem CID 686434) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
PubChem CID686434
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
SMILESC[C@]1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C17H18N4OS/c1-17(12-15(22)18-13-8-4-2-5-9-13)19-16(23)21(20-17)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3,(H,18,22)(H,19,23)/t17-/m0/s1
InChIKeyADSICTPXYZSSMM-KRWDZBQOSA-N
XLogP2.63
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide (CID 686434) is 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide is C[C@]1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide?
The InChIKey is ADSICTPXYZSSMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-17(12-15(22)18-13-8-4-2-5-9-13)19-16(23)21(20-17)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3,(H,18,22)(H,19,23)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide?
2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide has a molecular weight of 326.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 686434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).