2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C21H23N5O2S — CID 8010305

IUPAC2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-14-8-10-16(11-9-14)12-22-20(28)17-6-4-5-7-18(17)23-19(27)13-29-21-25-24-15(2)26(21)3/h4-11H,12-13H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyHLQIHXQIWWWTGC-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.09
Rot. Bonds7

About 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 8010305) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID8010305
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-14-8-10-16(11-9-14)12-22-20(28)17-6-4-5-7-18(17)23-19(27)13-29-21-25-24-15(2)26(21)3/h4-11H,12-13H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyHLQIHXQIWWWTGC-UHFFFAOYSA-N
XLogP3.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16518695
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 27918418
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzamide
CID 55668082
2-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 112815625
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 27790062
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068558
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891720
N-benzyl-2-[[2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 34931233
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126065403
2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 4080899
N-[(4-methylphenyl)methyl]-2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]benzamide
CID 78817610
methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4266155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 8010305) is 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc(C)n2C)cc1.
What is the InChIKey of 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is HLQIHXQIWWWTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14-8-10-16(11-9-14)12-22-20(28)17-6-4-5-7-18(17)23-19(27)13-29-21-25-24-15(2)26(21)3/h4-11H,12-13H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 8010305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).