1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

C10H14F3N7 — CID 21279856

IUPAC1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCCn1cnc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N7/c11-10(12,13)6-16-8(15)18-9-17-7-20(19-9)5-3-1-2-4-14/h7H,1-3,5-6H2,(H3,15,16,18,19)
InChIKeyPWHXBUCIDNPOPB-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.26
Rot. Bonds6

About 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279856) has the molecular formula C10H14F3N7 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279856
Molecular FormulaC10H14F3N7
Molecular Weight289.27 g/mol
Exact Mass289.13
IUPAC Name1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCCCn1cnc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N7/c11-10(12,13)6-16-8(15)18-9-17-7-20(19-9)5-3-1-2-4-14/h7H,1-3,5-6H2,(H3,15,16,18,19)
InChIKeyPWHXBUCIDNPOPB-UHFFFAOYSA-N
XLogP1.26
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.26
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-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279856) is 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCCCn1cnc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is PWHXBUCIDNPOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N7/c11-10(12,13)6-16-8(15)18-9-17-7-20(19-9)5-3-1-2-4-14/h7H,1-3,5-6H2,(H3,15,16,18,19).
What are the key properties of 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 289.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanobutyl)-1,2,4-triazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).