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

C22H16ClN5O2 — CID 10621898

IUPAC(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m0/s1
InChIKeyUXCSHAYCUHVVKW-ZDUSSCGKSA-N
MW417.86 g/mol
LogP4.93
Rot. Bonds4

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

(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide (PubChem CID 10621898) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide
PubChem CID10621898
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide
SMILESC[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m0/s1
InChIKeyUXCSHAYCUHVVKW-ZDUSSCGKSA-N
XLogP4.93
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-(4-aminophenyl)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]acetamide
CID 10621961
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
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
(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-methyl-2-phenylacetamide
CID 146186369
1-[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]-3-(2-methoxyphenyl)urea
CID 11112543
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
6-chloro-2-(furan-2-yl)-3-methylquinoline-4-carboxylic acid
CID 62631969
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
1-[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]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
CID 11497238
(3Z)-1-[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]-3-(1-hydroxy-2-pyridinylidene)urea
CID 11545602
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide (CID 10621898) is (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide is C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1.
What is the InChIKey of (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide?
The InChIKey is UXCSHAYCUHVVKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m0/s1.
What are the key properties of (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide?
(2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide has a molecular weight of 417.86 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylpropanamide is sourced from PubChem (CID 10621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).