8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

C18H16ClN5 — CID 20889080

IUPAC8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCC(CNc1nc2ccc(Cl)cc2n2cnnc12)c1ccccc1
InChIInChI=1S/C18H16ClN5/c1-12(13-5-3-2-4-6-13)10-20-17-18-23-21-11-24(18)16-9-14(19)7-8-15(16)22-17/h2-9,11-12H,10H2,1H3,(H,20,22)
InChIKeyWJGWARRCZWGCPU-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.15
Rot. Bonds4

About 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 20889080) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound Name8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID20889080
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC Name8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCC(CNc1nc2ccc(Cl)cc2n2cnnc12)c1ccccc1
InChIInChI=1S/C18H16ClN5/c1-12(13-5-3-2-4-6-13)10-20-17-18-23-21-11-24(18)16-9-14(19)7-8-15(16)22-17/h2-9,11-12H,10H2,1H3,(H,20,22)
InChIKeyWJGWARRCZWGCPU-UHFFFAOYSA-N
XLogP4.15
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 20889080) is 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is CC(CNc1nc2ccc(Cl)cc2n2cnnc12)c1ccccc1.
What is the InChIKey of 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is WJGWARRCZWGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5/c1-12(13-5-3-2-4-6-13)10-20-17-18-23-21-11-24(18)16-9-14(19)7-8-15(16)22-17/h2-9,11-12H,10H2,1H3,(H,20,22).
What are the key properties of 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 337.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 20889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).