2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C17H19N7 — CID 111790370

IUPAC2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCc1ccccn1
InChIInChI=1S/C17H19N7/c1-18-17(21-11-15-7-2-3-8-19-15)20-10-13-5-4-6-14(9-13)16-22-12-23-24-16/h2-9,12H,10-11H2,1H3,(H2,18,20,21)(H,22,23,24)
InChIKeyRSVWBOYQQCFISH-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.73
Rot. Bonds5

About 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111790370) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111790370
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCc1ccccn1
InChIInChI=1S/C17H19N7/c1-18-17(21-11-15-7-2-3-8-19-15)20-10-13-5-4-6-14(9-13)16-22-12-23-24-16/h2-9,12H,10-11H2,1H3,(H2,18,20,21)(H,22,23,24)
InChIKeyRSVWBOYQQCFISH-UHFFFAOYSA-N
XLogP1.73
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
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-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793901
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793351
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111792785
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111790370) is 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCc1ccccn1.
What is the InChIKey of 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is RSVWBOYQQCFISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7/c1-18-17(21-11-15-7-2-3-8-19-15)20-10-13-5-4-6-14(9-13)16-22-12-23-24-16/h2-9,12H,10-11H2,1H3,(H2,18,20,21)(H,22,23,24).
What are the key properties of 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 321.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111790370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).