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

C18H21N7 — CID 111193790

IUPAC2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H21N7/c1-19-18(21-12-10-15-7-5-6-11-20-15)22-13-17-24-23-14-25(17)16-8-3-2-4-9-16/h2-9,11,14H,10,12-13H2,1H3,(H2,19,21,22)
InChIKeyWMMKJAKUHKXYHI-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.57
Rot. Bonds6

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

2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193790) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193790
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H21N7/c1-19-18(21-12-10-15-7-5-6-11-20-15)22-13-17-24-23-14-25(17)16-8-3-2-4-9-16/h2-9,11,14H,10,12-13H2,1H3,(H2,19,21,22)
InChIKeyWMMKJAKUHKXYHI-UHFFFAOYSA-N
XLogP1.57
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111932589
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111358277
2-methyl-1-(2-phenylsulfanylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111373246
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111410525
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110996704
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390237
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111193790) is 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1nncn1-c1ccccc1.
What is the InChIKey of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is WMMKJAKUHKXYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-19-18(21-12-10-15-7-5-6-11-20-15)22-13-17-24-23-14-25(17)16-8-3-2-4-9-16/h2-9,11,14H,10,12-13H2,1H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 335.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).