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

C18H19ClN6 — CID 111771648

IUPAC1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1nnc2ccccn12)NC1CC1c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN6/c1-20-18(21-11-17-24-23-16-7-2-3-8-25(16)17)22-15-10-14(15)12-5-4-6-13(19)9-12/h2-9,14-15H,10-11H2,1H3,(H2,20,21,22)
InChIKeyGJYIRSHNTZIILS-UHFFFAOYSA-N
MW354.85 g/mol
LogP2.60
Rot. Bonds4

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

1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111771648) has the molecular formula C18H19ClN6 and a molecular weight of 354.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111771648
Molecular FormulaC18H19ClN6
Molecular Weight354.85 g/mol
Exact Mass354.14
IUPAC Name1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1nnc2ccccn12)NC1CC1c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN6/c1-20-18(21-11-17-24-23-16-7-2-3-8-25(16)17)22-15-10-14(15)12-5-4-6-13(19)9-12/h2-9,14-15H,10-11H2,1H3,(H2,20,21,22)
InChIKeyGJYIRSHNTZIILS-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 52.60
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

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806
1-cyclobutyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119146293
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111770779
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014203
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980951
1-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014940
1-[2-(3-chlorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770510
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013844
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111708909
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111771648) is 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1nnc2ccccn12)NC1CC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is GJYIRSHNTZIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6/c1-20-18(21-11-17-24-23-16-7-2-3-8-25(16)17)22-15-10-14(15)12-5-4-6-13(19)9-12/h2-9,14-15H,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 354.85 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111771648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).