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

C18H18N4O2S — CID 1090785

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C18H18N4O2S/c1-13-19-18(22-21-13)25-12-17(23)20-15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyLKWYJLZHHVURSJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.42
Rot. Bonds7

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 1090785) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID1090785
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C18H18N4O2S/c1-13-19-18(22-21-13)25-12-17(23)20-15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyLKWYJLZHHVURSJ-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (CID 1090785) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is Cc1nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is LKWYJLZHHVURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-19-18(22-21-13)25-12-17(23)20-15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 1090785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).