5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde

C21H14ClN7O — CID 156556409

IUPAC5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
SMILESCN(c1cccc(-c2cnc(C=O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClN7O/c1-28(16-4-2-3-13(7-16)18-10-23-15(11-30)9-24-18)20-17-6-5-14(22)8-19(17)29-12-25-27-21(29)26-20/h2-12H,1H3
InChIKeyQEHRSGSEBMVYTD-UHFFFAOYSA-N
MW415.84 g/mol
LogP3.97
Rot. Bonds4

About 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde

5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde (PubChem CID 156556409) has the molecular formula C21H14ClN7O and a molecular weight of 415.84 g/mol. Its IUPAC name is 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
PubChem CID156556409
Molecular FormulaC21H14ClN7O
Molecular Weight415.84 g/mol
Exact Mass415.09
IUPAC Name5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
SMILESCN(c1cccc(-c2cnc(C=O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C21H14ClN7O/c1-28(16-4-2-3-13(7-16)18-10-23-15(11-30)9-24-18)20-17-6-5-14(22)8-19(17)29-12-25-27-21(29)26-20/h2-12H,1H3
InChIKeyQEHRSGSEBMVYTD-UHFFFAOYSA-N
XLogP3.97
TPSA89.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?
The IUPAC name of 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde (CID 156556409) is 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?
The canonical SMILES for 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde is CN(c1cccc(-c2cnc(C=O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?
The InChIKey is QEHRSGSEBMVYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN7O/c1-28(16-4-2-3-13(7-16)18-10-23-15(11-30)9-24-18)20-17-6-5-14(22)8-19(17)29-12-25-27-21(29)26-20/h2-12H,1H3.
What are the key properties of 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?
5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde has a molecular weight of 415.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde is sourced from PubChem (CID 156556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).