1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole

C19H17F4N3 — CID 155805329

IUPAC1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCCn1cnc(-c2cc(-c3ccc(F)cc3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H17F4N3/c1-2-3-8-26-12-24-18(25-26)15-9-14(10-16(11-15)19(21,22)23)13-4-6-17(20)7-5-13/h4-7,9-12H,2-3,8H2,1H3
InChIKeyFUTYQYFNINMMFE-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.57
Rot. Bonds5

About 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole

1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 155805329) has the molecular formula C19H17F4N3 and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID155805329
Molecular FormulaC19H17F4N3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCCn1cnc(-c2cc(-c3ccc(F)cc3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H17F4N3/c1-2-3-8-26-12-24-18(25-26)15-9-14(10-16(11-15)19(21,22)23)13-4-6-17(20)7-5-13/h4-7,9-12H,2-3,8H2,1H3
InChIKeyFUTYQYFNINMMFE-UHFFFAOYSA-N
XLogP5.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-triazol-1-yl]methyl-methylsilane
CID 151965037
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
CID 141424953
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine
CID 141424957
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
N-imino-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide
CID 123221868
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
CID 138698846
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 123255111
1-ethyl-3,5-bis(4-fluorophenyl)benzene
CID 130381360
3-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-1-ol
CID 141010071
3-(4-fluorophenyl)-5-(trifluoromethyl)benzenesulfonyl chloride
CID 46313179
1-ethyl-4,5-bis(4-fluorophenyl)imidazole
CID 56925474

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 155805329) is 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole is CCCCn1cnc(-c2cc(-c3ccc(F)cc3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is FUTYQYFNINMMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3/c1-2-3-8-26-12-24-18(25-26)15-9-14(10-16(11-15)19(21,22)23)13-4-6-17(20)7-5-13/h4-7,9-12H,2-3,8H2,1H3.
What are the key properties of 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 363.36 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155805329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).