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

C15H14N4O3S — CID 3548073

IUPACN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccco2)n[nH]c1=S
InChIInChI=1S/C15H14N4O3S/c1-21-11-6-3-2-5-10(11)19-13(17-18-15(19)23)9-16-14(20)12-7-4-8-22-12/h2-8H,9H2,1H3,(H,16,20)(H,18,23)
InChIKeyBRGRFCYURSCDNQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.46
Rot. Bonds5

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

N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3548073) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3548073
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC NameN-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2ccco2)n[nH]c1=S
InChIInChI=1S/C15H14N4O3S/c1-21-11-6-3-2-5-10(11)19-13(17-18-15(19)23)9-16-14(20)12-7-4-8-22-12/h2-8H,9H2,1H3,(H,16,20)(H,18,23)
InChIKeyBRGRFCYURSCDNQ-UHFFFAOYSA-N
XLogP2.46
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3548073) is N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccccc1-n1c(CNC(=O)c2ccco2)n[nH]c1=S.
What is the InChIKey of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is BRGRFCYURSCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-21-11-6-3-2-5-10(11)19-13(17-18-15(19)23)9-16-14(20)12-7-4-8-22-12/h2-8H,9H2,1H3,(H,16,20)(H,18,23).
What are the key properties of N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 330.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3548073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).