3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H25N5O2S — CID 4316236

IUPAC3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIInChI=1S/C22H25N5O2S/c1-15-8-7-11-18(12-15)21(29)23-13-19-25-26-22(27(19)3)30-14-20(28)24-16(2)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyGJZJQBJQHYDLNL-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.02
Rot. Bonds8

About 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4316236) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4316236
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIInChI=1S/C22H25N5O2S/c1-15-8-7-11-18(12-15)21(29)23-13-19-25-26-22(27(19)3)30-14-20(28)24-16(2)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyGJZJQBJQHYDLNL-UHFFFAOYSA-N
XLogP3.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 4316236) is 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1.
What is the InChIKey of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is GJZJQBJQHYDLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-8-7-11-18(12-15)21(29)23-13-19-25-26-22(27(19)3)30-14-20(28)24-16(2)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4316236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).