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

C16H27F3N6S — CID 109474909

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N6S/c1-20-14(22-11-9-16(17,18)19)21-10-5-8-13-23-24-15(26-2)25(13)12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,20,21,22)
InChIKeyGRRTURHYZPNTSX-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.17
Rot. Bonds8

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474909) has the molecular formula C16H27F3N6S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474909
Molecular FormulaC16H27F3N6S
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N6S/c1-20-14(22-11-9-16(17,18)19)21-10-5-8-13-23-24-15(26-2)25(13)12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,20,21,22)
InChIKeyGRRTURHYZPNTSX-UHFFFAOYSA-N
XLogP3.17
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474909) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GRRTURHYZPNTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6S/c1-20-14(22-11-9-16(17,18)19)21-10-5-8-13-23-24-15(26-2)25(13)12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 392.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).