1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine

C19H29FN6O — CID 111684562

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)Oc1ccccc1F
InChIInChI=1S/C19H29FN6O/c1-5-6-11-21-19(23-13-18-25-24-15(3)26(18)4)22-12-14(2)27-17-10-8-7-9-16(17)20/h7-10,14H,5-6,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyPFXOIKJESJLPIV-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.57
Rot. Bonds9

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine (PubChem CID 111684562) has the molecular formula C19H29FN6O and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
PubChem CID111684562
Molecular FormulaC19H29FN6O
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)Oc1ccccc1F
InChIInChI=1S/C19H29FN6O/c1-5-6-11-21-19(23-13-18-25-24-15(3)26(18)4)22-12-14(2)27-17-10-8-7-9-16(17)20/h7-10,14H,5-6,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyPFXOIKJESJLPIV-UHFFFAOYSA-N
XLogP2.57
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679638
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361911
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111311530
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685860
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111921642

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine (CID 111684562) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine?
The InChIKey is PFXOIKJESJLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O/c1-5-6-11-21-19(23-13-18-25-24-15(3)26(18)4)22-12-14(2)27-17-10-8-7-9-16(17)20/h7-10,14H,5-6,11-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine has a molecular weight of 376.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111684562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).