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

C15H11F3N4O2S — CID 3591743

IUPACN-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccco1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)9-3-1-4-10(7-9)22-12(20-21-14(22)25)8-19-13(23)11-5-2-6-24-11/h1-7H,8H2,(H,19,23)(H,21,25)
InChIKeyVAVMEHKWNLDWIC-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.47
Rot. Bonds4

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

N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3591743) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3591743
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC NameN-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccco1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)9-3-1-4-10(7-9)22-12(20-21-14(22)25)8-19-13(23)11-5-2-6-24-11/h1-7H,8H2,(H,19,23)(H,21,25)
InChIKeyVAVMEHKWNLDWIC-UHFFFAOYSA-N
XLogP3.47
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3591743) is N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is O=C(NCc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1)c1ccco1.
What is the InChIKey of N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is VAVMEHKWNLDWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)9-3-1-4-10(7-9)22-12(20-21-14(22)25)8-19-13(23)11-5-2-6-24-11/h1-7H,8H2,(H,19,23)(H,21,25).
What are the key properties of N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 368.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3591743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).