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

C14H12N4O2S — CID 3237191

IUPACN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1
InChIInChI=1S/C14H12N4O2S/c19-13(11-7-4-8-20-11)15-9-12-16-17-14(21)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,21)
InChIKeyBMWGHJJJCAITRO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.45
Rot. Bonds4

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

N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide (PubChem CID 3237191) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
PubChem CID3237191
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1
InChIInChI=1S/C14H12N4O2S/c19-13(11-7-4-8-20-11)15-9-12-16-17-14(21)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,21)
InChIKeyBMWGHJJJCAITRO-UHFFFAOYSA-N
XLogP2.45
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.45
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-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide (CID 3237191) is N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide is O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1.
What is the InChIKey of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
The InChIKey is BMWGHJJJCAITRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-13(11-7-4-8-20-11)15-9-12-16-17-14(21)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,21).
What are the key properties of N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide?
N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]furan-2-carboxamide is sourced from PubChem (CID 3237191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).