1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H18F3N9 — CID 21279818

IUPAC1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCCn2cnc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C12H18F3N9/c1-8-19-9(22-21-8)4-2-3-5-24-7-18-11(23-24)20-10(16)17-6-12(13,14)15/h7H,2-6H2,1H3,(H,19,21,22)(H3,16,17,20,23)
InChIKeyYQELRGNWOQUTBI-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.02
Rot. Bonds7

About 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279818) has the molecular formula C12H18F3N9 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279818
Molecular FormulaC12H18F3N9
Molecular Weight345.33 g/mol
Exact Mass345.16
IUPAC Name1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCCn2cnc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C12H18F3N9/c1-8-19-9(22-21-8)4-2-3-5-24-7-18-11(23-24)20-10(16)17-6-12(13,14)15/h7H,2-6H2,1H3,(H,19,21,22)(H3,16,17,20,23)
InChIKeyYQELRGNWOQUTBI-UHFFFAOYSA-N
XLogP1.02
TPSA122.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
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 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279818) is 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1nc(CCCCn2cnc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1.
What is the InChIKey of 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is YQELRGNWOQUTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N9/c1-8-19-9(22-21-8)4-2-3-5-24-7-18-11(23-24)20-10(16)17-6-12(13,14)15/h7H,2-6H2,1H3,(H,19,21,22)(H3,16,17,20,23).
What are the key properties of 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 345.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).