4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C13H12N6OS2 — CID 47058042

IUPAC4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2csc(-c3ncccn3)n2)n1C1CC1
InChIInChI=1S/C13H12N6OS2/c20-12-17-18-13(19(12)9-2-3-9)22-7-8-6-21-11(16-8)10-14-4-1-5-15-10/h1,4-6,9H,2-3,7H2,(H,17,20)
InChIKeySSRVPUXOGCKYLT-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.11
Rot. Bonds5

About 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 47058042) has the molecular formula C13H12N6OS2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID47058042
Molecular FormulaC13H12N6OS2
Molecular Weight332.41 g/mol
Exact Mass332.05
IUPAC Name4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2csc(-c3ncccn3)n2)n1C1CC1
InChIInChI=1S/C13H12N6OS2/c20-12-17-18-13(19(12)9-2-3-9)22-7-8-6-21-11(16-8)10-14-4-1-5-15-10/h1,4-6,9H,2-3,7H2,(H,17,20)
InChIKeySSRVPUXOGCKYLT-UHFFFAOYSA-N
XLogP2.11
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 47058042) is 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2csc(-c3ncccn3)n2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SSRVPUXOGCKYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS2/c20-12-17-18-13(19(12)9-2-3-9)22-7-8-6-21-11(16-8)10-14-4-1-5-15-10/h1,4-6,9H,2-3,7H2,(H,17,20).
What are the key properties of 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 332.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).