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

C18H19N5OS — CID 1132747

IUPAC2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N5OS/c1-13-7-9-14(10-8-13)19-11-16-21-18(23-22-16)25-12-17(24)20-15-5-3-2-4-6-15/h2-10,19H,11-12H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHYAMJDJEZDZWFG-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.46
Rot. Bonds7

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

2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1132747) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1132747
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N5OS/c1-13-7-9-14(10-8-13)19-11-16-21-18(23-22-16)25-12-17(24)20-15-5-3-2-4-6-15/h2-10,19H,11-12H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyHYAMJDJEZDZWFG-UHFFFAOYSA-N
XLogP3.46
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1132747) is 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(NCc2nc(SCC(=O)Nc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HYAMJDJEZDZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-13-7-9-14(10-8-13)19-11-16-21-18(23-22-16)25-12-17(24)20-15-5-3-2-4-6-15/h2-10,19H,11-12H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 353.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1132747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).