2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H16N4O3S — CID 1155035

IUPAC2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyDOJXGBJCTPGNPQ-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.90
Rot. Bonds7

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1155035) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1155035
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyDOJXGBJCTPGNPQ-UHFFFAOYSA-N
XLogP2.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1155035) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccc(-n2c(SCC(=O)O)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DOJXGBJCTPGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 356.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1155035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).