N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H22N4O2S — CID 146127121

IUPACN-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C14H22N4O2S/c1-3-9-18-13(20)15-16-14(18)21-10-12(19)17(2)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3,(H,15,20)
InChIKeyKKGNIZRMMBQISD-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.64
Rot. Bonds6

About N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 146127121) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID146127121
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C14H22N4O2S/c1-3-9-18-13(20)15-16-14(18)21-10-12(19)17(2)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3,(H,15,20)
InChIKeyKKGNIZRMMBQISD-UHFFFAOYSA-N
XLogP1.64
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784683
N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
N-cyclohexyl-N-ethyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764229
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 51141341
3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 50980035
3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 110005550
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18129054
N-cyclohexyl-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764133
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141345
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 78765069
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112783151

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 146127121) is N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N(C)C2CCCCC2)n[nH]c1=O.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KKGNIZRMMBQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-9-18-13(20)15-16-14(18)21-10-12(19)17(2)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3,(H,15,20).
What are the key properties of N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 310.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 146127121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).