2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide

C21H15ClN6O2 — CID 10621961

IUPAC2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide
SMILESNc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H15ClN6O2/c22-13-5-8-16-15(11-13)20-26-19(17-2-1-9-30-17)27-28(20)21(24-16)25-18(29)10-12-3-6-14(23)7-4-12/h1-9,11H,10,23H2,(H,24,25,29)
InChIKeyQQZIXJZPJJNMPH-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide

2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide (PubChem CID 10621961) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide
PubChem CID10621961
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide
SMILESNc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H15ClN6O2/c22-13-5-8-16-15(11-13)20-26-19(17-2-1-9-30-17)27-28(20)21(24-16)25-18(29)10-12-3-6-14(23)7-4-12/h1-9,11H,10,23H2,(H,24,25,29)
InChIKeyQQZIXJZPJJNMPH-UHFFFAOYSA-N
XLogP3.95
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]pentanamide
CID 10642873
tert-butyl N-[3-[[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-3-oxopropyl]carbamate
CID 10813707
(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide
CID 10621898
2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
CID 45482074
N-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-phenylphenyl)acetamide
CID 45481766
N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 44537897
N-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-3-ylacetamide
CID 45482086
9-chloro-2-(furan-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031902
2-(1,3-benzodioxol-5-yl)-N-[4-(furan-2-yl)-11-methyl-12-methylsulfanyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
CID 10917575
2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
CID 11091783
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]pent-4-ynamide
CID 134155693

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide (CID 10621961) is 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide is Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide?
The InChIKey is QQZIXJZPJJNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c22-13-5-8-16-15(11-13)20-26-19(17-2-1-9-30-17)27-28(20)21(24-16)25-18(29)10-12-3-6-14(23)7-4-12/h1-9,11H,10,23H2,(H,24,25,29).
What are the key properties of 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide?
2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide has a molecular weight of 418.84 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide is sourced from PubChem (CID 10621961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).