3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C21H17N5O2S2 — CID 71907298

IUPAC3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C21H17N5O2S2/c27-21-25(19-17(28-21)9-4-10-22-19)11-13-30-20-24-23-18(14-16-8-5-12-29-16)26(20)15-6-2-1-3-7-15/h1-10,12H,11,13-14H2
InChIKeyVQELVPCVYYTLLI-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.01
Rot. Bonds7

About 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 71907298) has the molecular formula C21H17N5O2S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID71907298
Molecular FormulaC21H17N5O2S2
Molecular Weight435.53 g/mol
Exact Mass435.08
IUPAC Name3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1CCSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C21H17N5O2S2/c27-21-25(19-17(28-21)9-4-10-22-19)11-13-30-20-24-23-18(14-16-8-5-12-29-16)26(20)15-6-2-1-3-7-15/h1-10,12H,11,13-14H2
InChIKeyVQELVPCVYYTLLI-UHFFFAOYSA-N
XLogP4.01
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 71907298) is 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2cccnc2n1CCSc1nnc(Cc2cccs2)n1-c1ccccc1.
What is the InChIKey of 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is VQELVPCVYYTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S2/c27-21-25(19-17(28-21)9-4-10-22-19)11-13-30-20-24-23-18(14-16-8-5-12-29-16)26(20)15-6-2-1-3-7-15/h1-10,12H,11,13-14H2.
What are the key properties of 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 435.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 71907298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).