1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine

C17H18Cl2N6S — CID 139427431

IUPAC1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
InChIInChI=1S/C17H18Cl2N6S/c1-17(20)5-7-24(8-6-17)16-21-9-13(15-23-22-10-25(15)16)26-12-4-2-3-11(18)14(12)19/h2-4,9-10H,5-8,20H2,1H3
InChIKeyUXLHXJVSMZFAHU-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.90
Rot. Bonds3

About 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine

1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine (PubChem CID 139427431) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine
PubChem CID139427431
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
InChIInChI=1S/C17H18Cl2N6S/c1-17(20)5-7-24(8-6-17)16-21-9-13(15-23-22-10-25(15)16)26-12-4-2-3-11(18)14(12)19/h2-4,9-10H,5-8,20H2,1H3
InChIKeyUXLHXJVSMZFAHU-UHFFFAOYSA-N
XLogP3.90
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine 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 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine (CID 139427431) is 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.
What is the InChIKey of 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?
The InChIKey is UXLHXJVSMZFAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c1-17(20)5-7-24(8-6-17)16-21-9-13(15-23-22-10-25(15)16)26-12-4-2-3-11(18)14(12)19/h2-4,9-10H,5-8,20H2,1H3.
What are the key properties of 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?
1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine has a molecular weight of 409.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 139427431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).