1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine

C22H16Cl2N6 — CID 164624635

IUPAC1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
SMILESCc1nc2ccc(NCc3ccc(Cl)cn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C22H16Cl2N6/c1-13-21-28-29-22(17-4-2-3-5-18(17)24)30(21)20-10-15(8-9-19(20)27-13)26-12-16-7-6-14(23)11-25-16/h2-11,26H,12H2,1H3
InChIKeyFVPRTATWZAJEJJ-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.57
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine

1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine (PubChem CID 164624635) has the molecular formula C22H16Cl2N6 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
PubChem CID164624635
Molecular FormulaC22H16Cl2N6
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
SMILESCc1nc2ccc(NCc3ccc(Cl)cn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C22H16Cl2N6/c1-13-21-28-29-22(17-4-2-3-5-18(17)24)30(21)20-10-15(8-9-19(20)27-13)26-12-16-7-6-14(23)11-25-16/h2-11,26H,12H2,1H3
InChIKeyFVPRTATWZAJEJJ-UHFFFAOYSA-N
XLogP5.57
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The IUPAC name of 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine (CID 164624635) is 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine is Cc1nc2ccc(NCc3ccc(Cl)cn3)cc2n2c(-c3ccccc3Cl)nnc12.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The InChIKey is FVPRTATWZAJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6/c1-13-21-28-29-22(17-4-2-3-5-18(17)24)30(21)20-10-15(8-9-19(20)27-13)26-12-16-7-6-14(23)11-25-16/h2-11,26H,12H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine has a molecular weight of 435.32 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(5-chloro-2-pyridinyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine is sourced from PubChem (CID 164624635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).