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

C13H15N3O3S — CID 61028929

IUPAC2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(Cn2c(C)nnc2SCC(=O)O)c1
InChIInChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-4-3-5-11(6-10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyPLIINQOXXZFPLX-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.82
Rot. Bonds6

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

2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61028929) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61028929
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(Cn2c(C)nnc2SCC(=O)O)c1
InChIInChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-4-3-5-11(6-10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyPLIINQOXXZFPLX-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-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

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]-1-(4-methoxyphenyl)ethanone
CID 7988926
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991956
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263728
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 651945
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61028929) is 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(Cn2c(C)nnc2SCC(=O)O)c1.
What is the InChIKey of 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PLIINQOXXZFPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)18)16(9)7-10-4-3-5-11(6-10)19-2/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-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-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).