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

C18H32F3N7S — CID 111913812

IUPAC2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H32F3N7S/c1-13(2)10-28-15(25-26-17(28)29-4)6-5-8-23-16(22-3)24-14-7-9-27(11-14)12-18(19,20)21/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeySOXXGKYWFYEBNG-UHFFFAOYSA-N
MW435.56 g/mol
LogP2.39
Rot. Bonds9

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

2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111913812) has the molecular formula C18H32F3N7S and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111913812
Molecular FormulaC18H32F3N7S
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H32F3N7S/c1-13(2)10-28-15(25-26-17(28)29-4)6-5-8-23-16(22-3)24-14-7-9-27(11-14)12-18(19,20)21/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeySOXXGKYWFYEBNG-UHFFFAOYSA-N
XLogP2.39
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111913812) is 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is SOXXGKYWFYEBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N7S/c1-13(2)10-28-15(25-26-17(28)29-4)6-5-8-23-16(22-3)24-14-7-9-27(11-14)12-18(19,20)21/h13-14H,5-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 435.56 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111913812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).