7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H22Cl2N6O — CID 69212458

IUPAC7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NCC3CCNC3)n2c1=O
InChIInChI=1S/C23H22Cl2N6O/c1-30-23(32)31-21(29-30)19(15-2-6-17(24)7-3-15)20(16-4-8-18(25)9-5-16)28-22(31)27-13-14-10-11-26-12-14/h2-9,14,26H,10-13H2,1H3,(H,27,28)
InChIKeyXNTWDGHAFXBSHE-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.09
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 69212458) has the molecular formula C23H22Cl2N6O and a molecular weight of 469.38 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID69212458
Molecular FormulaC23H22Cl2N6O
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NCC3CCNC3)n2c1=O
InChIInChI=1S/C23H22Cl2N6O/c1-30-23(32)31-21(29-30)19(15-2-6-17(24)7-3-15)20(16-4-8-18(25)9-5-16)28-22(31)27-13-14-10-11-26-12-14/h2-9,14,26H,10-13H2,1H3,(H,27,28)
InChIKeyXNTWDGHAFXBSHE-UHFFFAOYSA-N
XLogP4.09
TPSA76.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 69212458) is 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(NCC3CCNC3)n2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XNTWDGHAFXBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O/c1-30-23(32)31-21(29-30)19(15-2-6-17(24)7-3-15)20(16-4-8-18(25)9-5-16)28-22(31)27-13-14-10-11-26-12-14/h2-9,14,26H,10-13H2,1H3,(H,27,28).
What are the key properties of 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 469.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-methyl-5-(pyrrolidin-3-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 69212458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).