4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide

C24H24ClN7O — CID 46064586

IUPAC4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4cccc(C)c4)n23)CC1
InChIInChI=1S/C24H24ClN7O/c1-3-9-26-24(33)31-12-10-30(11-13-31)23-27-20-15-18(25)7-8-19(20)22-29-28-21(32(22)23)17-6-4-5-16(2)14-17/h3-8,14-15H,1,9-13H2,2H3,(H,26,33)
InChIKeySNEGZQICLDWJIU-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.92
Rot. Bonds4

About 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide

4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 46064586) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID46064586
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4cccc(C)c4)n23)CC1
InChIInChI=1S/C24H24ClN7O/c1-3-9-26-24(33)31-12-10-30(11-13-31)23-27-20-15-18(25)7-8-19(20)22-29-28-21(32(22)23)17-6-4-5-16(2)14-17/h3-8,14-15H,1,9-13H2,2H3,(H,26,33)
InChIKeySNEGZQICLDWJIU-UHFFFAOYSA-N
XLogP3.92
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 46064592
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46063843
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
CID 46063878
(2S)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42864741
N-ethyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxamide
CID 42852425
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46063856
8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064674
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
(2-fluorophenyl)-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46045248

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide (CID 46064586) is 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4cccc(C)c4)n23)CC1.
What is the InChIKey of 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is SNEGZQICLDWJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-3-9-26-24(33)31-12-10-30(11-13-31)23-27-20-15-18(25)7-8-19(20)22-29-28-21(32(22)23)17-6-4-5-16(2)14-17/h3-8,14-15H,1,9-13H2,2H3,(H,26,33).
What are the key properties of 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide?
4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 461.96 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 46064586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).