3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C10H10ClN5OS2 — CID 80545725

IUPAC3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H10ClN5OS2/c1-18-8-12-6(11)4-7(13-8)19-10-15-14-9(17)16(10)5-2-3-5/h4-5H,2-3H2,1H3,(H,14,17)
InChIKeyQOALVRXVVAASMY-UHFFFAOYSA-N
MW315.81 g/mol
LogP2.22
Rot. Bonds4

About 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 80545725) has the molecular formula C10H10ClN5OS2 and a molecular weight of 315.81 g/mol. Its IUPAC name is 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID80545725
Molecular FormulaC10H10ClN5OS2
Molecular Weight315.81 g/mol
Exact Mass315.00
IUPAC Name3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C10H10ClN5OS2/c1-18-8-12-6(11)4-7(13-8)19-10-15-14-9(17)16(10)5-2-3-5/h4-5H,2-3H2,1H3,(H,14,17)
InChIKeyQOALVRXVVAASMY-UHFFFAOYSA-N
XLogP2.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 80545725) is 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CSc1nc(Cl)cc(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is QOALVRXVVAASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS2/c1-18-8-12-6(11)4-7(13-8)19-10-15-14-9(17)16(10)5-2-3-5/h4-5H,2-3H2,1H3,(H,14,17).
What are the key properties of 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 315.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80545725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).