2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C16H20N4O2S — CID 2998459

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-18-19-16(20(12)13-6-3-2-4-7-13)23-11-15(21)17-10-14-8-5-9-22-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,21)
InChIKeyLRICOYSQDIWOEN-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.96
Rot. Bonds6

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2998459) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2998459
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-18-19-16(20(12)13-6-3-2-4-7-13)23-11-15(21)17-10-14-8-5-9-22-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,21)
InChIKeyLRICOYSQDIWOEN-UHFFFAOYSA-N
XLogP1.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 2998459) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LRICOYSQDIWOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-18-19-16(20(12)13-6-3-2-4-7-13)23-11-15(21)17-10-14-8-5-9-22-14/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,21).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2998459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).