1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H21BrN6 — CID 111015281

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6/c1-2-21-19(22-12-18-25-24-17-5-3-4-10-26(17)18)23-16-11-15(16)13-6-8-14(20)9-7-13/h3-10,15-16H,2,11-12H2,1H3,(H2,21,22,23)
InChIKeyQBXTYKATQGLPCQ-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015281) has the molecular formula C19H21BrN6 and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111015281
Molecular FormulaC19H21BrN6
Molecular Weight413.32 g/mol
Exact Mass412.10
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN6/c1-2-21-19(22-12-18-25-24-17-5-3-4-10-26(17)18)23-16-11-15(16)13-6-8-14(20)9-7-13/h3-10,15-16H,2,11-12H2,1H3,(H2,21,22,23)
InChIKeyQBXTYKATQGLPCQ-UHFFFAOYSA-N
XLogP3.10
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(4-bromophenyl)cyclobutyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016653
4-bromo-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111016449
1-ethyl-3-(2-methylcyclopropyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111961001
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111317514
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111317513
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013881
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700184
1-(2-cyclohexylethyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014525
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015281) is 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is QBXTYKATQGLPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6/c1-2-21-19(22-12-18-25-24-17-5-3-4-10-26(17)18)23-16-11-15(16)13-6-8-14(20)9-7-13/h3-10,15-16H,2,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 413.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).