2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C21H23N5O2S — CID 39131822

IUPAC2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H23N5O2S/c1-14(2)20(28)24-17-6-4-5-16(11-17)23-19(27)12-29-21-25-22-13-26(21)18-9-7-15(3)8-10-18/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyZBNDLQJZRAQAMQ-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.90
Rot. Bonds7

About 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 39131822) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID39131822
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H23N5O2S/c1-14(2)20(28)24-17-6-4-5-16(11-17)23-19(27)12-29-21-25-22-13-26(21)18-9-7-15(3)8-10-18/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyZBNDLQJZRAQAMQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 55535836
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46594988
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55534566
N-[3-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-3-carboxamide
CID 39680225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 39131822) is 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is ZBNDLQJZRAQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-14(2)20(28)24-17-6-4-5-16(11-17)23-19(27)12-29-21-25-22-13-26(21)18-9-7-15(3)8-10-18/h4-11,13-14H,12H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 409.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 39131822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).