5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole

C12H14FN3 — CID 22627058

IUPAC5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H14FN3/c1-2-3-4-11-14-12(16-15-11)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3,(H,14,15,16)
InChIKeyPMSBWTCLZQHZQZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.95
Rot. Bonds4

About 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole

5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole (PubChem CID 22627058) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
PubChem CID22627058
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
SMILESCCCCc1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H14FN3/c1-2-3-4-11-14-12(16-15-11)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3,(H,14,15,16)
InChIKeyPMSBWTCLZQHZQZ-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole (CID 22627058) is 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole is CCCCc1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole?
The InChIKey is PMSBWTCLZQHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-2-3-4-11-14-12(16-15-11)9-5-7-10(13)8-6-9/h5-8H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole?
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole has a molecular weight of 219.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 22627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).