2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

C14H24N4O2S — CID 46794283

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCCCCn1c(SCC(=O)NC2CCCCC2)n[nH]c1=O
InChIInChI=1S/C14H24N4O2S/c1-2-3-9-18-13(20)16-17-14(18)21-10-12(19)15-11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,15,19)(H,16,20)
InChIKeyHNBRICYKSFCQMX-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.91
Rot. Bonds7

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 46794283) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
PubChem CID46794283
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCCCCn1c(SCC(=O)NC2CCCCC2)n[nH]c1=O
InChIInChI=1S/C14H24N4O2S/c1-2-3-9-18-13(20)16-17-14(18)21-10-12(19)15-11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,15,19)(H,16,20)
InChIKeyHNBRICYKSFCQMX-UHFFFAOYSA-N
XLogP1.91
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11905387
N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40689185
N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9375887
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 8850242
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2988768
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
N-cyclopentyl-3-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 86920594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (CID 46794283) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is CCCCn1c(SCC(=O)NC2CCCCC2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The InChIKey is HNBRICYKSFCQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-2-3-9-18-13(20)16-17-14(18)21-10-12(19)15-11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,15,19)(H,16,20).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 312.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 46794283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).