2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide

C23H32N4OS — CID 18207319

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1=CCCCC1
InChIInChI=1S/C23H32N4OS/c1-6-27(19-10-8-7-9-11-19)20(28)16-29-22-25-24-21(26(22)5)17-12-14-18(15-13-17)23(2,3)4/h10,12-15H,6-9,11,16H2,1-5H3
InChIKeyKEBKAHLOSGTRLP-UHFFFAOYSA-N
MW412.60 g/mol
LogP5.18
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (PubChem CID 18207319) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
PubChem CID18207319
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1=CCCCC1
InChIInChI=1S/C23H32N4OS/c1-6-27(19-10-8-7-9-11-19)20(28)16-29-22-25-24-21(26(22)5)17-12-14-18(15-13-17)23(2,3)4/h10,12-15H,6-9,11,16H2,1-5H3
InChIKeyKEBKAHLOSGTRLP-UHFFFAOYSA-N
XLogP5.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
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CID 8522873
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
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CID 27060347
N-(cyclopenten-1-yl)-N-ethyl-2-(4-hydroxyphenyl)sulfanylacetamide
CID 54911180
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
N,N-dimethyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518620
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 41156217
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
2-(4-acetamidophenyl)sulfanyl-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 8819689
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2520979

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (CID 18207319) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is CCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C1=CCCCC1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The InChIKey is KEBKAHLOSGTRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-6-27(19-10-8-7-9-11-19)20(28)16-29-22-25-24-21(26(22)5)17-12-14-18(15-13-17)23(2,3)4/h10,12-15H,6-9,11,16H2,1-5H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide has a molecular weight of 412.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is sourced from PubChem (CID 18207319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).