N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28N4OS — CID 56536504

IUPACN-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)C(C)CC
InChIInChI=1S/C23H28N4OS/c1-4-18(3)26(15-19-11-7-6-8-12-19)22(28)16-29-23-25-24-17-27(23)21-14-10-9-13-20(21)5-2/h6-14,17-18H,4-5,15-16H2,1-3H3
InChIKeyNDURCTVEHCPMIP-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.75
Rot. Bonds9

About N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56536504) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56536504
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)C(C)CC
InChIInChI=1S/C23H28N4OS/c1-4-18(3)26(15-19-11-7-6-8-12-19)22(28)16-29-23-25-24-17-27(23)21-14-10-9-13-20(21)5-2/h6-14,17-18H,4-5,15-16H2,1-3H3
InChIKeyNDURCTVEHCPMIP-UHFFFAOYSA-N
XLogP4.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41425115
N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2623211
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46542441
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184824
benzyl(butan-2-yl)carbamic acid
CID 18954164
2-[[4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065222

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56536504) is N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)C(C)CC.
What is the InChIKey of N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NDURCTVEHCPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-4-18(3)26(15-19-11-7-6-8-12-19)22(28)16-29-23-25-24-17-27(23)21-14-10-9-13-20(21)5-2/h6-14,17-18H,4-5,15-16H2,1-3H3.
What are the key properties of N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butan-2-yl-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56536504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).