N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C21H24N4OS — CID 2623211

IUPACN-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C21H24N4OS/c1-16(2)25(14-17-10-6-4-7-11-17)19(26)15-27-21-23-22-20(24(21)3)18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3
InChIKeyPDZLHEQGWOQBTA-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.01
Rot. Bonds7

About N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2623211) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID2623211
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C21H24N4OS/c1-16(2)25(14-17-10-6-4-7-11-17)19(26)15-27-21-23-22-20(24(21)3)18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3
InChIKeyPDZLHEQGWOQBTA-UHFFFAOYSA-N
XLogP4.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 7991627
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7555851
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421151
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
N-benzyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2696272
N-benzyl-N-(1-cyclopropylethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559269
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
N-benzyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2636392
N,N-dibenzyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16518713

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 2623211) is N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is PDZLHEQGWOQBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16(2)25(14-17-10-6-4-7-11-17)19(26)15-27-21-23-22-20(24(21)3)18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 380.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2623211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).