2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine

C14H18F2N6 — CID 122098759

IUPAC2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine
SMILESCC(C)(C)c1n[nH]c(C/N=C(\N)Nc2cc(F)ccc2F)n1
InChIInChI=1S/C14H18F2N6/c1-14(2,3)12-20-11(21-22-12)7-18-13(17)19-10-6-8(15)4-5-9(10)16/h4-6H,7H2,1-3H3,(H3,17,18,19)(H,20,21,22)
InChIKeyWQFHPYNACCURTB-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.31
Rot. Bonds3

About 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine

2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine (PubChem CID 122098759) has the molecular formula C14H18F2N6 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine.

Molecular Properties

Compound Name2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine
PubChem CID122098759
Molecular FormulaC14H18F2N6
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine
SMILESCC(C)(C)c1n[nH]c(C/N=C(\N)Nc2cc(F)ccc2F)n1
InChIInChI=1S/C14H18F2N6/c1-14(2,3)12-20-11(21-22-12)7-18-13(17)19-10-6-8(15)4-5-9(10)16/h4-6H,7H2,1-3H3,(H3,17,18,19)(H,20,21,22)
InChIKeyWQFHPYNACCURTB-UHFFFAOYSA-N
XLogP2.31
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine
CID 122098753
2-[2-(cyclopenten-1-yl)-2-methylpropyl]-1-(2,5-difluorophenyl)guanidine
CID 122098326
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361
1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
CID 122082845
1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099377
1-(5-bromo-2-fluorophenyl)-2-ethylguanidine
CID 62381111
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62379802
1-(2,5-difluorophenyl)-2-[(3-methoxyoxan-4-yl)methyl]guanidine
CID 122097384
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine?
The IUPAC name of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine (CID 122098759) is 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine.
What is the SMILES notation for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine?
The canonical SMILES for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine is CC(C)(C)c1n[nH]c(C/N=C(\N)Nc2cc(F)ccc2F)n1.
What is the InChIKey of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine?
The InChIKey is WQFHPYNACCURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6/c1-14(2,3)12-20-11(21-22-12)7-18-13(17)19-10-6-8(15)4-5-9(10)16/h4-6H,7H2,1-3H3,(H3,17,18,19)(H,20,21,22).
What are the key properties of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine?
2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine has a molecular weight of 308.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine is sourced from PubChem (CID 122098759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).