4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole

C19H22FN3 — CID 10018360

IUPAC4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole
SMILESCC1(c2nnc(C3(c4ccc(F)cc4)CCC3)n2C2CC2)CC1
InChIInChI=1S/C19H22FN3/c1-18(11-12-18)16-21-22-17(23(16)15-7-8-15)19(9-2-10-19)13-3-5-14(20)6-4-13/h3-6,15H,2,7-12H2,1H3
InChIKeyJRALMKNCFRFVPP-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.27
Rot. Bonds4

About 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole

4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole (PubChem CID 10018360) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole
PubChem CID10018360
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole
SMILESCC1(c2nnc(C3(c4ccc(F)cc4)CCC3)n2C2CC2)CC1
InChIInChI=1S/C19H22FN3/c1-18(11-12-18)16-21-22-17(23(16)15-7-8-15)19(9-2-10-19)13-3-5-14(20)6-4-13/h3-6,15H,2,7-12H2,1H3
InChIKeyJRALMKNCFRFVPP-UHFFFAOYSA-N
XLogP4.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole (CID 10018360) is 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole is CC1(c2nnc(C3(c4ccc(F)cc4)CCC3)n2C2CC2)CC1.
What is the InChIKey of 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole?
The InChIKey is JRALMKNCFRFVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3/c1-18(11-12-18)16-21-22-17(23(16)15-7-8-15)19(9-2-10-19)13-3-5-14(20)6-4-13/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole?
4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole has a molecular weight of 311.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 10018360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).