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

C13H15N3O3S — CID 29074785

IUPAC2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1Cn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-5-3-4-6-11(10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyMCYDBBVPTHTPIK-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.82
Rot. Bonds6

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

2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074785) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074785
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1Cn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-5-3-4-6-11(10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyMCYDBBVPTHTPIK-UHFFFAOYSA-N
XLogP1.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991956
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537558
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462257
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[4-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55204408

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074785) is 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1Cn1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MCYDBBVPTHTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-5-3-4-6-11(10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).