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

C17H18Cl2N6S — CID 139427349

IUPAC(4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine
SMILESN[C@@H]1CCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
InChIInChI=1S/C17H18Cl2N6S/c18-12-4-1-5-13(15(12)19)26-14-9-21-17(25-10-22-23-16(14)25)24-7-2-3-11(20)6-8-24/h1,4-5,9-11H,2-3,6-8,20H2/t11-/m1/s1
InChIKeyWGUDYTDRRDYLIB-LLVKDONJSA-N
MW409.35 g/mol
LogP3.90
Rot. Bonds3

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

(4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine (PubChem CID 139427349) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine.

Molecular Properties

Compound Name(4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine
PubChem CID139427349
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name(4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine
SMILESN[C@@H]1CCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
InChIInChI=1S/C17H18Cl2N6S/c18-12-4-1-5-13(15(12)19)26-14-9-21-17(25-10-22-23-16(14)25)24-7-2-3-11(20)6-8-24/h1,4-5,9-11H,2-3,6-8,20H2/t11-/m1/s1
InChIKeyWGUDYTDRRDYLIB-LLVKDONJSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine?
The IUPAC name of (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine (CID 139427349) is (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine.
What is the SMILES notation for (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine?
The canonical SMILES for (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine is N[C@@H]1CCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.
What is the InChIKey of (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine?
The InChIKey is WGUDYTDRRDYLIB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c18-12-4-1-5-13(15(12)19)26-14-9-21-17(25-10-22-23-16(14)25)24-7-2-3-11(20)6-8-24/h1,4-5,9-11H,2-3,6-8,20H2/t11-/m1/s1.
What are the key properties of (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine?
(4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-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 (4R)-1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]azepan-4-amine is sourced from PubChem (CID 139427349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).