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

C16H15N3O3S — CID 649503

IUPAC2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O
InChIInChI=1S/C16H15N3O3S/c1-19-14(17-18-16(19)23-10-15(20)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyVMDOFVBQYXSZHD-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.72
Rot. Bonds6

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

2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 649503) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID649503
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O
InChIInChI=1S/C16H15N3O3S/c1-19-14(17-18-16(19)23-10-15(20)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyVMDOFVBQYXSZHD-UHFFFAOYSA-N
XLogP2.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.72
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]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 649503) is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VMDOFVBQYXSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19-14(17-18-16(19)23-10-15(20)21)9-22-13-7-6-11-4-2-3-5-12(11)8-13/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 329.38 g/mol, XLogP of 2.72, 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]acetic acid is sourced from PubChem (CID 649503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).