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

C15H17N3O3S — CID 726825

IUPAC2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C15H17N3O3S/c1-10(2)8-18-14(11-4-6-12(21-3)7-5-11)16-17-15(18)22-9-13(19)20/h4-7H,1,8-9H2,2-3H3,(H,19,20)
InChIKeyABTNPGYGGDBNSE-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.71
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 726825) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID726825
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C15H17N3O3S/c1-10(2)8-18-14(11-4-6-12(21-3)7-5-11)16-17-15(18)22-9-13(19)20/h4-7H,1,8-9H2,2-3H3,(H,19,20)
InChIKeyABTNPGYGGDBNSE-UHFFFAOYSA-N
XLogP2.71
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2191458
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
N,N-diethyl-2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170169
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 55306656
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41483562
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 726825) is 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ABTNPGYGGDBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10(2)8-18-14(11-4-6-12(21-3)7-5-11)16-17-15(18)22-9-13(19)20/h4-7H,1,8-9H2,2-3H3,(H,19,20).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 726825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).