2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H13N3O4S — CID 167061675

IUPAC2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(O)c1-n1c(SCC(=O)O)nnc1-c1c#cccc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-9-5-8-12(21)15(13)20-16(11-6-3-2-4-7-11)18-19-17(20)25-10-14(22)23/h2-3,5-6,8-9,21H,10H2,1H3,(H,22,23)
InChIKeyKYZRHBJWDMTDDF-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.43
Rot. Bonds6

About 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 167061675) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID167061675
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(O)c1-n1c(SCC(=O)O)nnc1-c1c#cccc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-9-5-8-12(21)15(13)20-16(11-6-3-2-4-7-11)18-19-17(20)25-10-14(22)23/h2-3,5-6,8-9,21H,10H2,1H3,(H,22,23)
InChIKeyKYZRHBJWDMTDDF-UHFFFAOYSA-N
XLogP2.43
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 167061675) is 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(O)c1-n1c(SCC(=O)O)nnc1-c1c#cccc1.
What is the InChIKey of 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KYZRHBJWDMTDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-13-9-5-8-12(21)15(13)20-16(11-6-3-2-4-7-11)18-19-17(20)25-10-14(22)23/h2-3,5-6,8-9,21H,10H2,1H3,(H,22,23).
What are the key properties of 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 355.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 167061675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).