[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H17N5O3 — CID 9488429

IUPAC[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H]1CCc2ccccc2N1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-6-7-14-4-2-3-5-16(14)23(13)19(25)15-8-9-17(18(10-15)24(26)27)22-12-20-11-21-22/h2-5,8-13H,6-7H2,1H3/t13-/m0/s1
InChIKeyNTAHMIGAIDYQRX-ZDUSSCGKSA-N
MW363.38 g/mol
LogP3.16
Rot. Bonds3

About [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 9488429) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID9488429
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESC[C@H]1CCc2ccccc2N1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c1-13-6-7-14-4-2-3-5-16(14)23(13)19(25)15-8-9-17(18(10-15)24(26)27)22-12-20-11-21-22/h2-5,8-13H,6-7H2,1H3/t13-/m0/s1
InChIKeyNTAHMIGAIDYQRX-ZDUSSCGKSA-N
XLogP3.16
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71970640
(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 112765925
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 9488429) is [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is C[C@H]1CCc2ccccc2N1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is NTAHMIGAIDYQRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-13-6-7-14-4-2-3-5-16(14)23(13)19(25)15-8-9-17(18(10-15)24(26)27)22-12-20-11-21-22/h2-5,8-13H,6-7H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 363.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 9488429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).