1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole

C12H12F3N3O — CID 57245071

IUPAC1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CCCn2cncn2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h3-6,8-9H,1-2,7H2
InChIKeyHBCDHCJSIDRRMM-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.81
Rot. Bonds5

About 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole

1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole (PubChem CID 57245071) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole
PubChem CID57245071
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole
SMILESFC(F)(F)Oc1ccc(CCCn2cncn2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h3-6,8-9H,1-2,7H2
InChIKeyHBCDHCJSIDRRMM-UHFFFAOYSA-N
XLogP2.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-methoxyphenyl)methyl)-1H-1,2,3,4-tetrazole
CID 10997805
1-[2-(4-benzylphenoxy)ethyl]-1H-1,2,4-triazole
CID 976124
1-[3-(4-Phenylphenoxy)propyl]-1,2,4-triazole
CID 2199160
1-[2-[2-[3-(Trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
CID 2199944
1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
CID 25170485
1-[(3R)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170665
1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170666
1-[(3R)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227417
1-[(3S)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227418
1-((4-methoxyphenyl)methyl)-1H-1,2,4-triazol-3-amine
CID 60911456
(E)-1-(2-fluoro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 156017450
1-[3-[3-(Trifluoromethyl)phenoxy]propyl]-1,2,4-triazole
CID 2200019

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole (CID 57245071) is 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole is FC(F)(F)Oc1ccc(CCCn2cncn2)cc1.
What is the InChIKey of 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole?
The InChIKey is HBCDHCJSIDRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)19-11-5-3-10(4-6-11)2-1-7-18-9-16-8-17-18/h3-6,8-9H,1-2,7H2.
What are the key properties of 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole?
1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1,2,4-triazole is sourced from PubChem (CID 57245071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).