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

C12H17F3N8 — CID 152770242

IUPAC1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccn(CCCCc2ncn[nH]2)n1
InChIInChI=1S/C12H17F3N8/c13-12(14,15)7-17-11(16)20-10-4-6-23(22-10)5-2-1-3-9-18-8-19-21-9/h4,6,8H,1-3,5,7H2,(H,18,19,21)(H3,16,17,20,22)
InChIKeyJZZFJRQKQVTMKE-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.31
Rot. Bonds7

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

1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 152770242) has the molecular formula C12H17F3N8 and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID152770242
Molecular FormulaC12H17F3N8
Molecular Weight330.32 g/mol
Exact Mass330.15
IUPAC Name1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccn(CCCCc2ncn[nH]2)n1
InChIInChI=1S/C12H17F3N8/c13-12(14,15)7-17-11(16)20-10-4-6-23(22-10)5-2-1-3-9-18-8-19-21-9/h4,6,8H,1-3,5,7H2,(H,18,19,21)(H3,16,17,20,22)
InChIKeyJZZFJRQKQVTMKE-UHFFFAOYSA-N
XLogP1.31
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.31
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-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 152770242) is 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccn(CCCCc2ncn[nH]2)n1.
What is the InChIKey of 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is JZZFJRQKQVTMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N8/c13-12(14,15)7-17-11(16)20-10-4-6-23(22-10)5-2-1-3-9-18-8-19-21-9/h4,6,8H,1-3,5,7H2,(H,18,19,21)(H3,16,17,20,22).
What are the key properties of 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 330.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1H-1,2,4-triazol-5-yl)butyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 152770242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).