1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine

C13H19F4N9 — CID 88693190

IUPAC1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESCc1ncn(CCCCn2ncc(N/C(N)=N/CC(F)(F)C(F)F)n2)n1
InChIInChI=1S/C13H19F4N9/c1-9-20-8-25(23-9)4-2-3-5-26-21-6-10(24-26)22-12(18)19-7-13(16,17)11(14)15/h6,8,11H,2-5,7H2,1H3,(H3,18,19,22,24)
InChIKeyPAIHSCJNNMOHAU-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.29
Rot. Bonds9

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

1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (PubChem CID 88693190) has the molecular formula C13H19F4N9 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
PubChem CID88693190
Molecular FormulaC13H19F4N9
Molecular Weight377.35 g/mol
Exact Mass377.17
IUPAC Name1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESCc1ncn(CCCCn2ncc(N/C(N)=N/CC(F)(F)C(F)F)n2)n1
InChIInChI=1S/C13H19F4N9/c1-9-20-8-25(23-9)4-2-3-5-26-21-6-10(24-26)22-12(18)19-7-13(16,17)11(14)15/h6,8,11H,2-5,7H2,1H3,(H3,18,19,22,24)
InChIKeyPAIHSCJNNMOHAU-UHFFFAOYSA-N
XLogP1.29
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The IUPAC name of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (CID 88693190) is 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The canonical SMILES for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is Cc1ncn(CCCCn2ncc(N/C(N)=N/CC(F)(F)C(F)F)n2)n1.
What is the InChIKey of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The InChIKey is PAIHSCJNNMOHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4N9/c1-9-20-8-25(23-9)4-2-3-5-26-21-6-10(24-26)22-12(18)19-7-13(16,17)11(14)15/h6,8,11H,2-5,7H2,1H3,(H3,18,19,22,24).
What are the key properties of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine has a molecular weight of 377.35 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)butyl]triazol-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is sourced from PubChem (CID 88693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).