2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H14N4O4S — CID 71945395

IUPAC2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)O
InChIInChI=1S/C13H14N4O4S/c1-2-5-17-10(15-16-13(17)22-8-11(18)19)7-14-12(20)9-4-3-6-21-9/h2-4,6H,1,5,7-8H2,(H,14,20)(H,18,19)
InChIKeyDZZFWGBRXCYPHY-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.16
Rot. Bonds8

About 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71945395) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71945395
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)O
InChIInChI=1S/C13H14N4O4S/c1-2-5-17-10(15-16-13(17)22-8-11(18)19)7-14-12(20)9-4-3-6-21-9/h2-4,6H,1,5,7-8H2,(H,14,20)(H,18,19)
InChIKeyDZZFWGBRXCYPHY-UHFFFAOYSA-N
XLogP1.16
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495386
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4303467
N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3891187
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4541936
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4537971
4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 3969546
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262973
N-[[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126355219
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126357819

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71945395) is 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DZZFWGBRXCYPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-2-5-17-10(15-16-13(17)22-8-11(18)19)7-14-12(20)9-4-3-6-21-9/h2-4,6H,1,5,7-8H2,(H,14,20)(H,18,19).
What are the key properties of 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 322.35 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71945395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).