2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid

C19H19N3O3S — CID 46838978

IUPAC2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-3-5-16(6-4-13)22-10-15(20-21-22)12-26-17-7-8-18(14(2)9-17)25-11-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyFUIIHSUYMWJMER-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.64
Rot. Bonds7

About 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 46838978) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID46838978
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-3-5-16(6-4-13)22-10-15(20-21-22)12-26-17-7-8-18(14(2)9-17)25-11-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyFUIIHSUYMWJMER-UHFFFAOYSA-N
XLogP3.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 46838978) is 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1.
What is the InChIKey of 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is FUIIHSUYMWJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-3-5-16(6-4-13)22-10-15(20-21-22)12-26-17-7-8-18(14(2)9-17)25-11-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 369.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[1-(4-methylphenyl)triazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 46838978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).