N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H27N5O2S — CID 7625304

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCCC2=CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-2-26-19(17-11-7-4-8-12-17)24-25-21(26)29-15-18(27)23-20(28)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,27,28)
InChIKeyHMXXKVWESDUWJY-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.77
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7625304) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7625304
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(=O)NCCC2=CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-2-26-19(17-11-7-4-8-12-17)24-25-21(26)29-15-18(27)23-20(28)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,27,28)
InChIKeyHMXXKVWESDUWJY-UHFFFAOYSA-N
XLogP3.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7814687
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757118
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813692
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674000
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3277302
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 9329985
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2478994
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7625304) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC(=O)NCCC2=CCCCC2)nnc1-c1ccccc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HMXXKVWESDUWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-2-26-19(17-11-7-4-8-12-17)24-25-21(26)29-15-18(27)23-20(28)22-14-13-16-9-5-3-6-10-16/h4,7-9,11-12H,2-3,5-6,10,13-15H2,1H3,(H2,22,23,27,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7625304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).