4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C20H20N4O3S — CID 646284

IUPAC4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26)
InChIKeyXUTITNYKUJXAPQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.51
Rot. Bonds7

About 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 646284) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID646284
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIInChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26)
InChIKeyXUTITNYKUJXAPQ-UHFFFAOYSA-N
XLogP3.51
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 646284) is 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1.
What is the InChIKey of 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is XUTITNYKUJXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19(26)16-5-3-14(4-6-16)13-28-20-23-22-18(15-7-9-21-10-8-15)24(20)12-17-2-1-11-27-17/h3-10,17H,1-2,11-13H2,(H,25,26).
What are the key properties of 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 646284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).