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

C17H29F3N6S — CID 109473001

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C17H29F3N6S/c1-3-21-15(23-12-10-17(18,19)20)22-11-6-9-14-24-25-16(27-2)26(14)13-7-4-5-8-13/h13H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyXOOHZKZJBXYPJV-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.56
Rot. Bonds9

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473001) has the molecular formula C17H29F3N6S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473001
Molecular FormulaC17H29F3N6S
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C17H29F3N6S/c1-3-21-15(23-12-10-17(18,19)20)22-11-6-9-14-24-25-16(27-2)26(14)13-7-4-5-8-13/h13H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyXOOHZKZJBXYPJV-UHFFFAOYSA-N
XLogP3.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.56
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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Launch Full Analysis

Related Compounds

4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-YL-4H-[1,2,4]triazole hydrochloride
CID 6602539
4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole
CID 646187
3-[4-cyclopentyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]propan-1-amine hydroiodide
CID 71758703
6-(4-Ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 4788174
3-[4-cyclopentyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]propan-1-amine
CID 4962748
N-[(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79266675
2-[5-Methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83898823
1-[5-Methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 83900937
N-cyclopentyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378854
N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379279
N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379280
1-Ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471374

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473001) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)NCCC(F)(F)F.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XOOHZKZJBXYPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N6S/c1-3-21-15(23-12-10-17(18,19)20)22-11-6-9-14-24-25-16(27-2)26(14)13-7-4-5-8-13/h13H,3-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 406.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).