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

C18H18N4O2S — CID 2972108

IUPAC2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)19-17(23)12-25-18-20-16(21-22-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyHBEOBPRGNBCUAV-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.13
Rot. Bonds7

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

2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2972108) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID2972108
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)19-17(23)12-25-18-20-16(21-22-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyHBEOBPRGNBCUAV-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 2972108) is 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is HBEOBPRGNBCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-15-10-6-5-9-14(15)19-17(23)12-25-18-20-16(21-22-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2972108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).