1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C16H21BrN6 — CID 119153963

IUPAC1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCCc1ccc(Br)cc1)NC1CCc2ncnn2C1
InChIInChI=1S/C16H21BrN6/c1-18-16(19-9-8-12-2-4-13(17)5-3-12)22-14-6-7-15-20-11-21-23(15)10-14/h2-5,11,14H,6-10H2,1H3,(H2,18,19,22)
InChIKeyNLLVYXFURKIZLM-UHFFFAOYSA-N
MW377.29 g/mol
LogP1.76
Rot. Bonds4

About 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 119153963) has the molecular formula C16H21BrN6 and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID119153963
Molecular FormulaC16H21BrN6
Molecular Weight377.29 g/mol
Exact Mass376.10
IUPAC Name1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCCc1ccc(Br)cc1)NC1CCc2ncnn2C1
InChIInChI=1S/C16H21BrN6/c1-18-16(19-9-8-12-2-4-13(17)5-3-12)22-14-6-7-15-20-11-21-23(15)10-14/h2-5,11,14H,6-10H2,1H3,(H2,18,19,22)
InChIKeyNLLVYXFURKIZLM-UHFFFAOYSA-N
XLogP1.76
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 51.76
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'}

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Related Compounds

N,N-dimethyl-2-[[(2-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110041001
2-methyl-1-(naphthalen-1-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111978331
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119152630
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine
CID 119157158
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 119156239
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111984902
1-ethyl-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995075
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994568
1-[[4-(4-fluorophenoxy)-2-pyridinyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119158540
1-ethyl-2-(2-ethylbutyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995525
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 110055734
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119162321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 119153963) is 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is C/N=C(\NCCc1ccc(Br)cc1)NC1CCc2ncnn2C1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is NLLVYXFURKIZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6/c1-18-16(19-9-8-12-2-4-13(17)5-3-12)22-14-6-7-15-20-11-21-23(15)10-14/h2-5,11,14H,6-10H2,1H3,(H2,18,19,22).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 377.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 119153963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).