2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

C12H10F3N5OS — CID 869638

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1ncn[nH]1)NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5OS/c13-12(14,15)9-3-1-8(2-4-9)5-17-19-10(21)6-22-11-16-7-18-20-11/h1-5,7H,6H2,(H,19,21)(H,16,18,20)
InChIKeyDCQSVEPKSVOCPG-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.07
Rot. Bonds5

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 869638) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID869638
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1ncn[nH]1)NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N5OS/c13-12(14,15)9-3-1-8(2-4-9)5-17-19-10(21)6-22-11-16-7-18-20-11/h1-5,7H,6H2,(H,19,21)(H,16,18,20)
InChIKeyDCQSVEPKSVOCPG-UHFFFAOYSA-N
XLogP2.07
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 3696741
2-(4-fluoroanilino)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2344438
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17383414
N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 23248632
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 704548
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865218
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6132984
2-(4-tert-butylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2353273
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865482

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 869638) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CSc1ncn[nH]1)NN=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is DCQSVEPKSVOCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c13-12(14,15)9-3-1-8(2-4-9)5-17-19-10(21)6-22-11-16-7-18-20-11/h1-5,7H,6H2,(H,19,21)(H,16,18,20).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 329.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 869638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).