N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

C17H13F3N4OS — CID 4245203

IUPACN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15(25)21-10-14-22-23-16(26)24(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,23,26)
InChIKeyDPNOUJWAUFKXGT-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.88
Rot. Bonds4

About N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide

N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 4245203) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID4245203
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15(25)21-10-14-22-23-16(26)24(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,23,26)
InChIKeyDPNOUJWAUFKXGT-UHFFFAOYSA-N
XLogP3.88
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide (CID 4245203) is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide is O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DPNOUJWAUFKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15(25)21-10-14-22-23-16(26)24(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,25)(H,23,26).
What are the key properties of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide?
N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 378.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 4245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).