2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide

C23H31N5O2S — CID 134018035

IUPAC2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESCCCCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H31N5O2S/c1-3-4-15-28-21(18-9-11-19(30-2)12-10-18)26-27-22(28)31-16-20(29)25-23(17-24)13-7-5-6-8-14-23/h9-12H,3-8,13-16H2,1-2H3,(H,25,29)
InChIKeyCJOMGHMUQBGSDG-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.58
Rot. Bonds9

About 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (PubChem CID 134018035) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
PubChem CID134018035
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESCCCCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H31N5O2S/c1-3-4-15-28-21(18-9-11-19(30-2)12-10-18)26-27-22(28)31-16-20(29)25-23(17-24)13-7-5-6-8-14-23/h9-12H,3-8,13-16H2,1-2H3,(H,25,29)
InChIKeyCJOMGHMUQBGSDG-UHFFFAOYSA-N
XLogP4.58
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1-cyanocycloheptyl)acetamide
CID 55538278
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 55524400
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 55539016
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 65294540
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 24593082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (CID 134018035) is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.
What is the SMILES notation for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The canonical SMILES for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is CCCCn1c(SCC(=O)NC2(C#N)CCCCCC2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The InChIKey is CJOMGHMUQBGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-4-15-28-21(18-9-11-19(30-2)12-10-18)26-27-22(28)31-16-20(29)25-23(17-24)13-7-5-6-8-14-23/h9-12H,3-8,13-16H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide has a molecular weight of 441.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is sourced from PubChem (CID 134018035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).