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

C18H17N3O3S — CID 1076906

IUPAC2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyPJCHXSIPRHAODA-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.33
Rot. Bonds7

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

2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1076906) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1076906
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyPJCHXSIPRHAODA-UHFFFAOYSA-N
XLogP3.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1076906) is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PJCHXSIPRHAODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 355.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1076906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).