2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H17N3O3S — CID 50968932

IUPAC2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C15H17N3O3S/c1-9-3-6-12(21-2)11(7-9)18-14(10-4-5-10)16-17-15(18)22-8-13(19)20/h3,6-7,10H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyFIZAKZHHWVQRHR-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.64
Rot. Bonds6

About 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 50968932) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID50968932
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C15H17N3O3S/c1-9-3-6-12(21-2)11(7-9)18-14(10-4-5-10)16-17-15(18)22-8-13(19)20/h3,6-7,10H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyFIZAKZHHWVQRHR-UHFFFAOYSA-N
XLogP2.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[5-(furan-2-yl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50961940
2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95228409
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60650050
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27940495
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18580859
2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436380
2-[[4-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779884
2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43543912
ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 50968932) is 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(C)cc1-n1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FIZAKZHHWVQRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-3-6-12(21-2)11(7-9)18-14(10-4-5-10)16-17-15(18)22-8-13(19)20/h3,6-7,10H,4-5,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 50968932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).