N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H18N4O2S — CID 18083276

IUPACN-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-12(16(22)18-11-13-7-4-3-5-8-13)24-17-20-19-15(21(17)2)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,22)
InChIKeyQAIPIIHXJKEEIG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.87
Rot. Bonds6

About N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 18083276) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID18083276
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-12(16(22)18-11-13-7-4-3-5-8-13)24-17-20-19-15(21(17)2)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,22)
InChIKeyQAIPIIHXJKEEIG-UHFFFAOYSA-N
XLogP2.87
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 51235467
(2S)-N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427460
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4814229
N-tert-butyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235464
(2S)-N-cyclopropyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7416551
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457472
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 86918511
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51235176

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 18083276) is N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccco2)n1C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QAIPIIHXJKEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12(16(22)18-11-13-7-4-3-5-8-13)24-17-20-19-15(21(17)2)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,22).
What are the key properties of N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 342.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 18083276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).