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

C15H13N3O2S — CID 104602479

IUPAC2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1nc(-c2cccc3ccccc23)nc1SCC(=O)O
InChIInChI=1S/C15H13N3O2S/c1-18-15(21-9-13(19)20)16-14(17-18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIVXJBQOGQFAORG-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.81
Rot. Bonds4

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

2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 104602479) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID104602479
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1nc(-c2cccc3ccccc23)nc1SCC(=O)O
InChIInChI=1S/C15H13N3O2S/c1-18-15(21-9-13(19)20)16-14(17-18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIVXJBQOGQFAORG-UHFFFAOYSA-N
XLogP2.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[5-(2-hydroxy-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674887
2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602319
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[2-methyl-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602502
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 104602479) is 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cn1nc(-c2cccc3ccccc23)nc1SCC(=O)O.
What is the InChIKey of 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is IVXJBQOGQFAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-18-15(21-9-13(19)20)16-14(17-18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 299.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 104602479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).