2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H24F3N7 — CID 111913956

IUPAC2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N7/c1-22-17(26-16-5-6-27(10-16)11-18(19,20)21)24-8-14-3-2-4-15(7-14)9-28-13-23-12-25-28/h2-4,7,12-13,16H,5-6,8-11H2,1H3,(H2,22,24,26)
InChIKeyYAMXVJFWMLBKDQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.63
Rot. Bonds6

About 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111913956) has the molecular formula C18H24F3N7 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111913956
Molecular FormulaC18H24F3N7
Molecular Weight395.43 g/mol
Exact Mass395.20
IUPAC Name2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H24F3N7/c1-22-17(26-16-5-6-27(10-16)11-18(19,20)21)24-8-14-3-2-4-15(7-14)9-28-13-23-12-25-28/h2-4,7,12-13,16H,5-6,8-11H2,1H3,(H2,22,24,26)
InChIKeyYAMXVJFWMLBKDQ-UHFFFAOYSA-N
XLogP1.63
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.63
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-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913952
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111914968
N-[3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111914517
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020073
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111913956) is 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1cccc(Cn2cncn2)c1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is YAMXVJFWMLBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7/c1-22-17(26-16-5-6-27(10-16)11-18(19,20)21)24-8-14-3-2-4-15(7-14)9-28-13-23-12-25-28/h2-4,7,12-13,16H,5-6,8-11H2,1H3,(H2,22,24,26).
What are the key properties of 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111913956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).