2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H21N5O2S — CID 1164715

IUPAC2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C19H21N5O2S/c1-24-17(12-20-14-8-10-16(26-2)11-9-14)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3,(H,21,25)
InChIKeyONBHYBULJDHMTC-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.17
Rot. Bonds8

About 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1164715) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1164715
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1
InChIInChI=1S/C19H21N5O2S/c1-24-17(12-20-14-8-10-16(26-2)11-9-14)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3,(H,21,25)
InChIKeyONBHYBULJDHMTC-UHFFFAOYSA-N
XLogP3.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1164715) is 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ONBHYBULJDHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-24-17(12-20-14-8-10-16(26-2)11-9-14)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 383.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1164715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).