N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C12H14N4OS — CID 17395720

IUPACN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(Sc1ncn[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-9(18-12-14-8-15-16-12)11(17)13-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyKUKAOLMQYVNJEQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.60
Rot. Bonds5

About N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 17395720) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID17395720
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(Sc1ncn[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C12H14N4OS/c1-9(18-12-14-8-15-16-12)11(17)13-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyKUKAOLMQYVNJEQ-UHFFFAOYSA-N
XLogP1.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-[3-(trifluoromethyl)benzyl]acetamide
CID 582245
N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2363010
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
CID 2375395
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410369
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460641
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4688103
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4855321
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-tert-Butyl-2-[4-(4-methyl-benzylamino)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645178
2-{[4-(benzylamino)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(tert-butyl)acetamide
CID 653197

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 17395720) is N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is CC(Sc1ncn[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is KUKAOLMQYVNJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9(18-12-14-8-15-16-12)11(17)13-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 262.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 17395720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).