2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H12N6OS2 — CID 45481573

IUPAC2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C4CC4)sc3n2)n[nH]1
InChIInChI=1S/C12H12N6OS2/c1-6-13-11(16-15-6)20-5-8-4-9(19)18-12(14-8)21-10(17-18)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,13,15,16)
InChIKeyCDBFXSWRIGCJIW-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.75
Rot. Bonds4

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

2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 45481573) has the molecular formula C12H12N6OS2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID45481573
Molecular FormulaC12H12N6OS2
Molecular Weight320.40 g/mol
Exact Mass320.05
IUPAC Name2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C4CC4)sc3n2)n[nH]1
InChIInChI=1S/C12H12N6OS2/c1-6-13-11(16-15-6)20-5-8-4-9(19)18-12(14-8)21-10(17-18)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,13,15,16)
InChIKeyCDBFXSWRIGCJIW-UHFFFAOYSA-N
XLogP1.75
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 45481573) is 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc(SCc2cc(=O)n3nc(C4CC4)sc3n2)n[nH]1.
What is the InChIKey of 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CDBFXSWRIGCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS2/c1-6-13-11(16-15-6)20-5-8-4-9(19)18-12(14-8)21-10(17-18)7-2-3-7/h4,7H,2-3,5H2,1H3,(H,13,15,16).
What are the key properties of 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 320.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 45481573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).