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

C14H17N3O3S — CID 106262014

IUPAC2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1CCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-10-15-16-14(21-9-13(18)19)17(10)8-7-11-5-3-4-6-12(11)20-2/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyYXBXAWMPKAIXOW-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.01
Rot. Bonds7

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

2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106262014) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106262014
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1CCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-10-15-16-14(21-9-13(18)19)17(10)8-7-11-5-3-4-6-12(11)20-2/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyYXBXAWMPKAIXOW-UHFFFAOYSA-N
XLogP2.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757732
1-[2-(2-methoxyphenyl)ethyl]-2,5-dimethylpyrrole
CID 113219800
2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
CID 94768509
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
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-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491439
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338621
2-[[4-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991956

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106262014) is 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1CCn1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YXBXAWMPKAIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-15-16-14(21-9-13(18)19)17(10)8-7-11-5-3-4-6-12(11)20-2/h3-6H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106262014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).