N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine

C16H18N4 — CID 123182163

IUPACN-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine
SMILESCC=C(/C=N/C)c1ccc2c(c1)CCc1nnc(C)n1-2
InChIInChI=1S/C16H18N4/c1-4-12(10-17-3)13-5-7-15-14(9-13)6-8-16-19-18-11(2)20(15)16/h4-5,7,9-10H,6,8H2,1-3H3/b12-4?,17-10+
InChIKeyIIYUTHLBDYWZLR-OCVONDBZSA-N
MW266.35 g/mol
LogP2.78
Rot. Bonds2

About N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine

N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine (PubChem CID 123182163) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine.

Molecular Properties

Compound NameN-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine
PubChem CID123182163
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC NameN-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine
SMILESCC=C(/C=N/C)c1ccc2c(c1)CCc1nnc(C)n1-2
InChIInChI=1S/C16H18N4/c1-4-12(10-17-3)13-5-7-15-14(9-13)6-8-16-19-18-11(2)20(15)16/h4-5,7,9-10H,6,8H2,1-3H3/b12-4?,17-10+
InChIKeyIIYUTHLBDYWZLR-OCVONDBZSA-N
XLogP2.78
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)pyridine-3-carboxylate
CID 66576773
2-(4-acetylpiperazin-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 44587765
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 50900556
7-[3-(2-ethoxypropan-2-yl)-2,3-dihydropyridin-5-yl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 123393690
8-bromo-1,6-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978962
9-fluoro-1,7-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 123435420
7-fluoro-1-pyrazin-2-yl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 138380330
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978928
5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 90139161
3,10-dimethyl-5,6-dihydrobenzimidazolo[1,2-a]quinoline
CID 102283864
(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
CID 145086661
1-[5-(9-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-3-pyridinyl]ethanone
CID 66576932

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine?
The IUPAC name of N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine (CID 123182163) is N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine.
What is the SMILES notation for N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine?
The canonical SMILES for N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine is CC=C(/C=N/C)c1ccc2c(c1)CCc1nnc(C)n1-2.
What is the InChIKey of N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine?
The InChIKey is IIYUTHLBDYWZLR-OCVONDBZSA-N. The full InChI is InChI=1S/C16H18N4/c1-4-12(10-17-3)13-5-7-15-14(9-13)6-8-16-19-18-11(2)20(15)16/h4-5,7,9-10H,6,8H2,1-3H3/b12-4?,17-10+.
What are the key properties of N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine?
N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine has a molecular weight of 266.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)but-2-en-1-imine is sourced from PubChem (CID 123182163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).