2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C21H23N5O2S — CID 56527774

IUPAC2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)ccc1C(N)=O
InChIInChI=1S/C21H23N5O2S/c1-13(2)15-4-7-17(8-5-15)26-12-23-25-21(26)29-11-19(27)24-16-6-9-18(20(22)28)14(3)10-16/h4-10,12-13H,11H2,1-3H3,(H2,22,28)(H,24,27)
InChIKeyZVWJXIMHJLNUMC-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.53
Rot. Bonds7

About 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 56527774) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID56527774
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)ccc1C(N)=O
InChIInChI=1S/C21H23N5O2S/c1-13(2)15-4-7-17(8-5-15)26-12-23-25-21(26)29-11-19(27)24-16-6-9-18(20(22)28)14(3)10-16/h4-10,12-13H,11H2,1-3H3,(H2,22,28)(H,24,27)
InChIKeyZVWJXIMHJLNUMC-UHFFFAOYSA-N
XLogP3.53
TPSA102.90 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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46643291
N-(4-fluoro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32689488
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155946256
N-(5-fluoro-2-pyridinyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52871197
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[3-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-3-carboxamide
CID 39680225
N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31784692
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 24663674
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 56527774) is 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is Cc1cc(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)ccc1C(N)=O.
What is the InChIKey of 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is ZVWJXIMHJLNUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(2)15-4-7-17(8-5-15)26-12-23-25-21(26)29-11-19(27)24-16-6-9-18(20(22)28)14(3)10-16/h4-10,12-13H,11H2,1-3H3,(H2,22,28)(H,24,27).
What are the key properties of 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 56527774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).