3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

C12H11F3N4OS — CID 3004190

IUPAC3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(=S)[nH][nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)7-2-1-3-8(6-7)16-10(20)5-4-9-17-11(21)19-18-9/h1-3,6H,4-5H2,(H,16,20)(H2,17,18,19,21)
InChIKeyVPBOXSVRNCVRNZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.06
Rot. Bonds4

About 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 3004190) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID3004190
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(=S)[nH][nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)7-2-1-3-8(6-7)16-10(20)5-4-9-17-11(21)19-18-9/h1-3,6H,4-5H2,(H,16,20)(H2,17,18,19,21)
InChIKeyVPBOXSVRNCVRNZ-UHFFFAOYSA-N
XLogP3.06
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 89006052
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N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
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3-(4-methyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
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CID 21205758
3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
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3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
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N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
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CID 100605483
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Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 3004190) is 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc(=S)[nH][nH]1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VPBOXSVRNCVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)7-2-1-3-8(6-7)16-10(20)5-4-9-17-11(21)19-18-9/h1-3,6H,4-5H2,(H,16,20)(H2,17,18,19,21).
What are the key properties of 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 316.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 3004190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).