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

C22H25N5O2S — CID 55660861

IUPAC3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)c1C
InChIInChI=1S/C22H25N5O2S/c1-13-9-10-14(2)19(11-13)27-16(4)25-26-22(27)30-12-20(28)24-18-8-6-7-17(15(18)3)21(29)23-5/h6-11H,12H2,1-5H3,(H,23,29)(H,24,28)
InChIKeyOQYCBBFCWXFFMU-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.59
Rot. Bonds6

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

3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide (PubChem CID 55660861) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide
PubChem CID55660861
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)c1C
InChIInChI=1S/C22H25N5O2S/c1-13-9-10-14(2)19(11-13)27-16(4)25-26-22(27)30-12-20(28)24-18-8-6-7-17(15(18)3)21(29)23-5/h6-11H,12H2,1-5H3,(H,23,29)(H,24,28)
InChIKeyOQYCBBFCWXFFMU-UHFFFAOYSA-N
XLogP3.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methylbenzamide
CID 78892510
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CID 55338588
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
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-(furan-2-ylmethyl)acetamide
CID 55334790
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
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CID 55371877
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
2-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanamide
CID 78773211
2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 4841909
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 112762229
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide (CID 55660861) is 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide is CNC(=O)c1cccc(NC(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)c1C.
What is the InChIKey of 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide?
The InChIKey is OQYCBBFCWXFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13-9-10-14(2)19(11-13)27-16(4)25-26-22(27)30-12-20(28)24-18-8-6-7-17(15(18)3)21(29)23-5/h6-11H,12H2,1-5H3,(H,23,29)(H,24,28).
What are the key properties of 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide?
3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide has a molecular weight of 423.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 55660861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).