N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide

C12H22N4OS — CID 50962114

IUPACN-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C12H22N4OS/c1-8(2)7-11-14-12(16-15-11)10(5-6-18-4)13-9(3)17/h8,10H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)/t10-/m0/s1
InChIKeyKOFGDTSMXRRLFV-JTQLQIEISA-N
MW270.40 g/mol
LogP1.93
Rot. Bonds7

About N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide

N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide (PubChem CID 50962114) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
PubChem CID50962114
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C12H22N4OS/c1-8(2)7-11-14-12(16-15-11)10(5-6-18-4)13-9(3)17/h8,10H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)/t10-/m0/s1
InChIKeyKOFGDTSMXRRLFV-JTQLQIEISA-N
XLogP1.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2208553
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 24685598
(2S)-2-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)propanamide
CID 46982752
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2171240
2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-2-pyrrolidinylmethyl]acetamide hydrochloride
CID 46984818
3-(methylthio)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 91790249
N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide
CID 95136384
N-cyclohexyl-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 724559
N-{(1S)-3-(methylthio)-1-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
CID 72848547
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)acetamide
CID 75375733
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-[(trifluoromethyl)thio]acetamide
CID 90652567
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]acetamide
CID 96569159

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The IUPAC name of N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide (CID 50962114) is N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide is CSCC[C@H](NC(C)=O)c1n[nH]c(CC(C)C)n1.
What is the InChIKey of N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
The InChIKey is KOFGDTSMXRRLFV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4OS/c1-8(2)7-11-14-12(16-15-11)10(5-6-18-4)13-9(3)17/h8,10H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide?
N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide has a molecular weight of 270.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 50962114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).