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

C19H19N3O4S — CID 645060

IUPAC2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1
InChIInChI=1S/C19H19N3O4S/c1-13-6-8-15(9-7-13)26-11-17-20-21-19(27-12-18(23)24)22(17)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyOVPNHOVNAFZNBK-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.34
Rot. Bonds8

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

2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 645060) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID645060
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1
InChIInChI=1S/C19H19N3O4S/c1-13-6-8-15(9-7-13)26-11-17-20-21-19(27-12-18(23)24)22(17)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyOVPNHOVNAFZNBK-UHFFFAOYSA-N
XLogP3.34
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 645060) is 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OVPNHOVNAFZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-6-8-15(9-7-13)26-11-17-20-21-19(27-12-18(23)24)22(17)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 385.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 645060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).