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

C19H29FN6S — CID 111311530

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H29FN6S/c1-4-5-11-21-19(23-14-18-25-24-15(2)26(18)3)22-12-6-13-27-17-9-7-16(20)8-10-17/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyYARCWPYAQKEHRQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.28
Rot. Bonds10

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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111311530) has the molecular formula C19H29FN6S and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111311530
Molecular FormulaC19H29FN6S
Molecular Weight392.55 g/mol
Exact Mass392.22
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H29FN6S/c1-4-5-11-21-19(23-14-18-25-24-15(2)26(18)3)22-12-6-13-27-17-9-7-16(20)8-10-17/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyYARCWPYAQKEHRQ-UHFFFAOYSA-N
XLogP3.28
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.28
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-[3-(4-fluorophenyl)sulfanylpropyl]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-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111371811
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311087
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684562
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893058
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111311530) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is YARCWPYAQKEHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6S/c1-4-5-11-21-19(23-14-18-25-24-15(2)26(18)3)22-12-6-13-27-17-9-7-16(20)8-10-17/h7-10H,4-6,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 392.55 g/mol, XLogP of 3.28, 10 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-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111311530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).