N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C19H20N4OS — CID 2999891

IUPACN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1
InChIInChI=1S/C19H20N4OS/c1-13-9-10-14(2)16(11-13)21-18(24)17(15-7-5-4-6-8-15)25-19-22-20-12-23(19)3/h4-12,17H,1-3H3,(H,21,24)
InChIKeyXFXXMOBQJPXOMJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.90
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 2999891) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID2999891
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1
InChIInChI=1S/C19H20N4OS/c1-13-9-10-14(2)16(11-13)21-18(24)17(15-7-5-4-6-8-15)25-19-22-20-12-23(19)3/h4-12,17H,1-3H3,(H,21,24)
InChIKeyXFXXMOBQJPXOMJ-UHFFFAOYSA-N
XLogP3.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 977269
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CID 2086004
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CID 2097090
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CID 2936650
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CID 3344345
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CID 3658453
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 2999891) is N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nncn2C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is XFXXMOBQJPXOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-9-10-14(2)16(11-13)21-18(24)17(15-7-5-4-6-8-15)25-19-22-20-12-23(19)3/h4-12,17H,1-3H3,(H,21,24).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 352.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2999891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).