N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline

C22H27N5O — CID 142322969

IUPACN-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline
SMILESCC/C=C/Nc1n[nH]c(C2CC2)n1.c1cnc2c(OC3CCC3)cccc2c1
InChIInChI=1S/C13H13NO.C9H14N4/c1-4-10-5-3-9-14-13(10)12(8-1)15-11-6-2-7-11;1-2-3-6-10-9-11-8(12-13-9)7-4-5-7/h1,3-5,8-9,11H,2,6-7H2;3,6-7H,2,4-5H2,1H3,(H2,10,11,12,13)/b;6-3+
InChIKeyKKVGUJYCCUOFHK-GNRCENTLSA-N
MW377.49 g/mol
LogP5.18
Rot. Bonds6

About N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline

N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline (PubChem CID 142322969) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline
PubChem CID142322969
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline
SMILESCC/C=C/Nc1n[nH]c(C2CC2)n1.c1cnc2c(OC3CCC3)cccc2c1
InChIInChI=1S/C13H13NO.C9H14N4/c1-4-10-5-3-9-14-13(10)12(8-1)15-11-6-2-7-11;1-2-3-6-10-9-11-8(12-13-9)7-4-5-7/h1,3-5,8-9,11H,2,6-7H2;3,6-7H,2,4-5H2,1H3,(H2,10,11,12,13)/b;6-3+
InChIKeyKKVGUJYCCUOFHK-GNRCENTLSA-N
XLogP5.18
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline with MolForge

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Launch Full Analysis

Related Compounds

8-[(3R)-piperidin-3-yl]oxyquinoline
CID 26191562
8-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876053
N-(5-acetyl-1,3-oxazol-2-yl)formamide;8-cyclobutyloxyquinoline
CID 142323127
(3R)-N-ethyl-3-quinolin-8-yloxypyrrolidine-1-carboxamide
CID 124863649
8-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinoline
CID 141148841
(1-amino-3-quinolin-8-yloxycyclohexyl)methanol
CID 79640420
N-(2-quinolin-8-yloxyethyl)cyclopentanamine
CID 62599062
8-cyclobutyloxy-6-propan-2-ylquinoline
CID 134430540
N-(2-quinolin-8-yloxypropyl)cyclopentanamine
CID 62597334
8-[1-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperidin-4-yl]oxyquinoline
CID 46870849
bis[(E)-pent-1-enyl]-quinolin-8-yloxyborane
CID 145152274
6-chloro-N-(4-ethylcycloheptyl)quinolin-8-amine
CID 65083838

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline?
The IUPAC name of N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline (CID 142322969) is N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline.
What is the SMILES notation for N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline?
The canonical SMILES for N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline is CC/C=C/Nc1n[nH]c(C2CC2)n1.c1cnc2c(OC3CCC3)cccc2c1.
What is the InChIKey of N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline?
The InChIKey is KKVGUJYCCUOFHK-GNRCENTLSA-N. The full InChI is InChI=1S/C13H13NO.C9H14N4/c1-4-10-5-3-9-14-13(10)12(8-1)15-11-6-2-7-11;1-2-3-6-10-9-11-8(12-13-9)7-4-5-7/h1,3-5,8-9,11H,2,6-7H2;3,6-7H,2,4-5H2,1H3,(H2,10,11,12,13)/b;6-3+.
What are the key properties of N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline?
N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline has a molecular weight of 377.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-5-cyclopropyl-1H-1,2,4-triazol-3-amine;8-cyclobutyloxyquinoline is sourced from PubChem (CID 142322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).