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

C13H19F3N8 — CID 21279723

IUPAC1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCCn2ccc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C13H19F3N8/c1-9-19-10(22-21-9)4-2-3-6-24-7-5-11(23-24)20-12(17)18-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H,19,21,22)(H3,17,18,20,23)
InChIKeyMTBQVHIYFSWUCE-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.62
Rot. Bonds7

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

1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279723) has the molecular formula C13H19F3N8 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279723
Molecular FormulaC13H19F3N8
Molecular Weight344.35 g/mol
Exact Mass344.17
IUPAC Name1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCCn2ccc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C13H19F3N8/c1-9-19-10(22-21-9)4-2-3-6-24-7-5-11(23-24)20-12(17)18-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H,19,21,22)(H3,17,18,20,23)
InChIKeyMTBQVHIYFSWUCE-UHFFFAOYSA-N
XLogP1.62
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.62
H-Bond Donors ≤ 53
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-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-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]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279723) is 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-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]pyrazol-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]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1nc(CCCCn2ccc(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]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is MTBQVHIYFSWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N8/c1-9-19-10(22-21-9)4-2-3-6-24-7-5-11(23-24)20-12(17)18-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H,19,21,22)(H3,17,18,20,23).
What are the key properties of 1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 344.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).