4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

C16H13F3N4O — CID 66969266

IUPAC4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(OC(F)C(F)F)cc3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c17-14(18)15(19)24-13-7-5-12(6-8-13)23-9-21-16(22-23)10-1-3-11(20)4-2-10/h1-9,14-15H,20H2
InChIKeyVCHAXUKWMQCGQU-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.46
Rot. Bonds5

About 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 66969266) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID66969266
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(OC(F)C(F)F)cc3)n2)cc1
InChIInChI=1S/C16H13F3N4O/c17-14(18)15(19)24-13-7-5-12(6-8-13)23-9-21-16(22-23)10-1-3-11(20)4-2-10/h1-9,14-15H,20H2
InChIKeyVCHAXUKWMQCGQU-UHFFFAOYSA-N
XLogP3.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 66969266) is 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncn(-c3ccc(OC(F)C(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is VCHAXUKWMQCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c17-14(18)15(19)24-13-7-5-12(6-8-13)23-9-21-16(22-23)10-1-3-11(20)4-2-10/h1-9,14-15H,20H2.
What are the key properties of 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 334.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,2,2-trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 66969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).