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

C22H19N3O3S — CID 1153808

IUPAC2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-21(27)15-29-22-24-23-20(25(22)13-16-7-2-1-3-8-16)14-28-19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H,26,27)
InChIKeyRNPQYMDQBHMKMS-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.24
Rot. Bonds8

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

2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1153808) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1153808
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C22H19N3O3S/c26-21(27)15-29-22-24-23-20(25(22)13-16-7-2-1-3-8-16)14-28-19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H,26,27)
InChIKeyRNPQYMDQBHMKMS-UHFFFAOYSA-N
XLogP4.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864116
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1163363
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154832
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163355
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1153808) is 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RNPQYMDQBHMKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-21(27)15-29-22-24-23-20(25(22)13-16-7-2-1-3-8-16)14-28-19-12-6-10-17-9-4-5-11-18(17)19/h1-12H,13-15H2,(H,26,27).
What are the key properties of 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 405.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1153808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).