3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C11H13ClN6O2S — CID 62882718

IUPAC3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C11H13ClN6O2S/c1-2-5-20-8-13-7(12)14-9(15-8)21-11-17-16-10(19)18(11)6-3-4-6/h6H,2-5H2,1H3,(H,16,19)
InChIKeyRAXKYUBWAFDTPM-UHFFFAOYSA-N
MW328.79 g/mol
LogP1.68
Rot. Bonds6

About 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882718) has the molecular formula C11H13ClN6O2S and a molecular weight of 328.79 g/mol. Its IUPAC name is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882718
Molecular FormulaC11H13ClN6O2S
Molecular Weight328.79 g/mol
Exact Mass328.05
IUPAC Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C11H13ClN6O2S/c1-2-5-20-8-13-7(12)14-9(15-8)21-11-17-16-10(19)18(11)6-3-4-6/h6H,2-5H2,1H3,(H,16,19)
InChIKeyRAXKYUBWAFDTPM-UHFFFAOYSA-N
XLogP1.68
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-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-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882718) is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCCOc1nc(Cl)nc(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is RAXKYUBWAFDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2S/c1-2-5-20-8-13-7(12)14-9(15-8)21-11-17-16-10(19)18(11)6-3-4-6/h6H,2-5H2,1H3,(H,16,19).
What are the key properties of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 328.79 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).