2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C17H22N4O2S — CID 3437476

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCCn1c(SCC(=O)NC2CCCc3ccccc32)n[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-2-10-21-16(23)19-20-17(21)24-11-15(22)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,2,5,7,9-11H2,1H3,(H,18,22)(H,19,23)
InChIKeySAHYQAZQUBUBDP-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.27
Rot. Bonds6

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 3437476) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID3437476
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCCn1c(SCC(=O)NC2CCCc3ccccc32)n[nH]c1=O
InChIInChI=1S/C17H22N4O2S/c1-2-10-21-16(23)19-20-17(21)24-11-15(22)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,2,5,7,9-11H2,1H3,(H,18,22)(H,19,23)
InChIKeySAHYQAZQUBUBDP-UHFFFAOYSA-N
XLogP2.27
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 3437476) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CCCn1c(SCC(=O)NC2CCCc3ccccc32)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is SAHYQAZQUBUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-10-21-16(23)19-20-17(21)24-11-15(22)18-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14H,2,5,7,9-11H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 3437476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).