1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C19H28F2N6S — CID 111902859

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C19H28F2N6S/c1-13(2)12-27-17(25-26-19(27)28-4)6-5-9-23-18(22-3)24-11-14-10-15(20)7-8-16(14)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyGGCHSPUQSVLOHA-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.23
Rot. Bonds9

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 111902859) has the molecular formula C19H28F2N6S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID111902859
Molecular FormulaC19H28F2N6S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C19H28F2N6S/c1-13(2)12-27-17(25-26-19(27)28-4)6-5-9-23-18(22-3)24-11-14-10-15(20)7-8-16(14)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,22,23,24)
InChIKeyGGCHSPUQSVLOHA-UHFFFAOYSA-N
XLogP3.23
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.23
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-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]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

2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111681887
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016163
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629373
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111684875
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111891389
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-prop-2-enylguanidine
CID 110982761
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372513
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349012

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 111902859) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is GGCHSPUQSVLOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N6S/c1-13(2)12-27-17(25-26-19(27)28-4)6-5-9-23-18(22-3)24-11-14-10-15(20)7-8-16(14)21/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 410.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 111902859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).