1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one

C18H24N4O — CID 75437444

IUPAC1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCCN2C(=O)CCc1ncn[nH]1
InChIInChI=1S/C18H24N4O/c1-18(2,3)14-6-7-15-13(11-14)5-4-10-22(15)17(23)9-8-16-19-12-20-21-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20,21)
InChIKeyNTUNCXKIKYQFRW-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.01
Rot. Bonds3

About 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one

1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 75437444) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID75437444
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCCN2C(=O)CCc1ncn[nH]1
InChIInChI=1S/C18H24N4O/c1-18(2,3)14-6-7-15-13(11-14)5-4-10-22(15)17(23)9-8-16-19-12-20-21-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20,21)
InChIKeyNTUNCXKIKYQFRW-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one with MolForge

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 31843878
1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 99623859
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78797951
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 46588645
3-(3,4-difluorophenyl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55872667
1-[6-(2-piperazin-1-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 95414968
6-amino-4,4-dimethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)hexan-1-one
CID 65293253
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
1-[6-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
4-hydroxy-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 79204921

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 75437444) is 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one is CC(C)(C)c1ccc2c(c1)CCCN2C(=O)CCc1ncn[nH]1.
What is the InChIKey of 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is NTUNCXKIKYQFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2,3)14-6-7-15-13(11-14)5-4-10-22(15)17(23)9-8-16-19-12-20-21-16/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20,21).
What are the key properties of 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 75437444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).