3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine

C17H23FN6 — CID 119132082

IUPAC3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(F)cc2)n1C
InChIInChI=1S/C17H23FN6/c1-12-21-22-16(24(12)3)10-19-17(20-15-8-9-15)23(2)11-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3,(H,19,20)
InChIKeyCCRVBKWMRNYCNO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.00
Rot. Bonds5

About 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine

3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 119132082) has the molecular formula C17H23FN6 and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
PubChem CID119132082
Molecular FormulaC17H23FN6
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(F)cc2)n1C
InChIInChI=1S/C17H23FN6/c1-12-21-22-16(24(12)3)10-19-17(20-15-8-9-15)23(2)11-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3,(H,19,20)
InChIKeyCCRVBKWMRNYCNO-UHFFFAOYSA-N
XLogP2.00
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
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-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119132943
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111541814
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111272871
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111272870
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414465
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine (CID 119132082) is 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine is Cc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(F)cc2)n1C.
What is the InChIKey of 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is CCRVBKWMRNYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6/c1-12-21-22-16(24(12)3)10-19-17(20-15-8-9-15)23(2)11-13-4-6-14(18)7-5-13/h4-7,15H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 330.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 119132082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).