5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

C16H18N4O3S — CID 95159383

IUPAC5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O3S/c21-16(17-12-8-9-24(22,23)10-12)14-18-15(11-6-7-11)20(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,17,21)/t12-/m0/s1
InChIKeySSPOWGBGXUZLQD-LBPRGKRZSA-N
MW346.41 g/mol
LogP1.06
Rot. Bonds4

About 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 95159383) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID95159383
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O3S/c21-16(17-12-8-9-24(22,23)10-12)14-18-15(11-6-7-11)20(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,17,21)/t12-/m0/s1
InChIKeySSPOWGBGXUZLQD-LBPRGKRZSA-N
XLogP1.06
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-5-carboxamide
CID 27710537
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46450716
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881708
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
CID 96558182
N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 56823295
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119455718
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9106334

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 95159383) is 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is SSPOWGBGXUZLQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(17-12-8-9-24(22,23)10-12)14-18-15(11-6-7-11)20(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,17,21)/t12-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 95159383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).