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

C22H26N4O2S — CID 9341372

IUPACN-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-4-5-15-25(2)20(27)16-29-22-24-23-21(18-13-9-10-14-19(18)28-3)26(22)17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyIONMEYSRBYAAAN-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.29
Rot. Bonds9

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

N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 9341372) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID9341372
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-4-5-15-25(2)20(27)16-29-22-24-23-21(18-13-9-10-14-19(18)28-3)26(22)17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyIONMEYSRBYAAAN-UHFFFAOYSA-N
XLogP4.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4852759
2-[[5-(2-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6459373
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
N-[(4-ethylphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9340716
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24577551
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341394

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 9341372) is N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCCCN(C)C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1.
What is the InChIKey of N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is IONMEYSRBYAAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-5-15-25(2)20(27)16-29-22-24-23-21(18-13-9-10-14-19(18)28-3)26(22)17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 410.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 9341372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).