2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide

C19H27N5O2S — CID 78773211

IUPAC2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CSc1nnc(C)n1-c1cc(C)ccc1C)C(N)=O
InChIInChI=1S/C19H27N5O2S/c1-6-12(3)17(18(20)26)21-16(25)10-27-19-23-22-14(5)24(19)15-9-11(2)7-8-13(15)4/h7-9,12,17H,6,10H2,1-5H3,(H2,20,26)(H,21,25)
InChIKeyFVJDAXZBIZCDAQ-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.30
Rot. Bonds8

About 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide

2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide (PubChem CID 78773211) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
PubChem CID78773211
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CSc1nnc(C)n1-c1cc(C)ccc1C)C(N)=O
InChIInChI=1S/C19H27N5O2S/c1-6-12(3)17(18(20)26)21-16(25)10-27-19-23-22-14(5)24(19)15-9-11(2)7-8-13(15)4/h7-9,12,17H,6,10H2,1-5H3,(H2,20,26)(H,21,25)
InChIKeyFVJDAXZBIZCDAQ-UHFFFAOYSA-N
XLogP2.30
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide with MolForge

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 112762229
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]acetamide
CID 55894004
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
CID 78892510
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 55334790
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 2392843
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112794311

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide?
The IUPAC name of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide (CID 78773211) is 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide.
What is the SMILES notation for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide?
The canonical SMILES for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)CSc1nnc(C)n1-c1cc(C)ccc1C)C(N)=O.
What is the InChIKey of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide?
The InChIKey is FVJDAXZBIZCDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-6-12(3)17(18(20)26)21-16(25)10-27-19-23-22-14(5)24(19)15-9-11(2)7-8-13(15)4/h7-9,12,17H,6,10H2,1-5H3,(H2,20,26)(H,21,25).
What are the key properties of 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide?
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide has a molecular weight of 389.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 78773211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).