(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone

C13H11N5O — CID 110485308

IUPAC(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)n2cnc(N)n2)c2ccccc2n1
InChIInChI=1S/C13H11N5O/c1-8-6-10(9-4-2-3-5-11(9)16-8)12(19)18-7-15-13(14)17-18/h2-7H,1H3,(H2,14,17)
InChIKeyIGGVZZMVDJLUTE-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.41
Rot. Bonds1

About (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone

(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone (PubChem CID 110485308) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone
PubChem CID110485308
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)n2cnc(N)n2)c2ccccc2n1
InChIInChI=1S/C13H11N5O/c1-8-6-10(9-4-2-3-5-11(9)16-8)12(19)18-7-15-13(14)17-18/h2-7H,1H3,(H2,14,17)
InChIKeyIGGVZZMVDJLUTE-UHFFFAOYSA-N
XLogP1.41
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
[(3R)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119412550
[(3S)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119934500
1-[(2-methylquinolin-4-yl)methyl]-1,2,4-triazol-3-amine
CID 79235165
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
(4-amino-3-methylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119592520
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 27535973
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
1-(2-methylquinolin-4-yl)prop-2-yn-1-one
CID 105108238
(3,5-difluorophenyl)-(2-methylquinolin-4-yl)methanone
CID 105095171
(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952992

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone (CID 110485308) is (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)n2cnc(N)n2)c2ccccc2n1.
What is the InChIKey of (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone?
The InChIKey is IGGVZZMVDJLUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c1-8-6-10(9-4-2-3-5-11(9)16-8)12(19)18-7-15-13(14)17-18/h2-7H,1H3,(H2,14,17).
What are the key properties of (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone?
(3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone has a molecular weight of 253.27 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-1-yl)-(2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 110485308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).