7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H11N5OS2 — CID 3251293

IUPAC7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2n[nH]c(-c3ccccc3)n2)nc2sccn12
InChIInChI=1S/C15H11N5OS2/c21-12-8-11(16-15-20(12)6-7-22-15)9-23-14-17-13(18-19-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyQNHTYKOJKZCBGV-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.83
Rot. Bonds4

About 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 3251293) has the molecular formula C15H11N5OS2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID3251293
Molecular FormulaC15H11N5OS2
Molecular Weight341.42 g/mol
Exact Mass341.04
IUPAC Name7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CSc2n[nH]c(-c3ccccc3)n2)nc2sccn12
InChIInChI=1S/C15H11N5OS2/c21-12-8-11(16-15-20(12)6-7-22-15)9-23-14-17-13(18-19-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyQNHTYKOJKZCBGV-UHFFFAOYSA-N
XLogP2.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 3251293) is 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CSc2n[nH]c(-c3ccccc3)n2)nc2sccn12.
What is the InChIKey of 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QNHTYKOJKZCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS2/c21-12-8-11(16-15-20(12)6-7-22-15)9-23-14-17-13(18-19-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19).
What are the key properties of 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 341.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 3251293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).