3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide

C12H14N4OS — CID 8797908

IUPAC3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4OS/c17-11(15-12-13-9-14-16-12)6-7-18-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,13,14,15,16,17)
InChIKeyJXUDEYGQVBQKLJ-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.07
Rot. Bonds6

About 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide

3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 8797908) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID8797908
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4OS/c17-11(15-12-13-9-14-16-12)6-7-18-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,13,14,15,16,17)
InChIKeyJXUDEYGQVBQKLJ-UHFFFAOYSA-N
XLogP2.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-phenylacetyl)amino]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864454
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 6498108
N-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
5-chloro-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 63665630
4-[benzenesulfonyl(methyl)amino]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 2216075
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 30396729
2-(2-phenylethyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 2977312
4-benzylsulfanylbutanoic acid
CID 22388924

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 8797908) is 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CCSCc1ccccc1)Nc1ncn[nH]1.
What is the InChIKey of 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is JXUDEYGQVBQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-11(15-12-13-9-14-16-12)6-7-18-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H2,13,14,15,16,17).
What are the key properties of 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 262.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 8797908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).