2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H16N4O2S — CID 655163

IUPAC2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O
InChIInChI=1S/C16H16N4O2S/c1-20-15(18-19-16(20)23-10-14(17)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyXDSMJXYIZYUPEC-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.12
Rot. Bonds6

About 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 655163) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID655163
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O
InChIInChI=1S/C16H16N4O2S/c1-20-15(18-19-16(20)23-10-14(17)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyXDSMJXYIZYUPEC-UHFFFAOYSA-N
XLogP2.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 655163) is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccc3ccccc3c2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XDSMJXYIZYUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-20-15(18-19-16(20)23-10-14(17)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H2,17,21).
What are the key properties of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 328.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).