3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

C11H12F2N4 — CID 63736361

IUPAC3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2ccc(N)cc2C(F)F)n1
InChIInChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)10-4-3-8(14)5-9(10)11(12)13/h3-5,11H,14H2,1-2H3
InChIKeyPGWDSGWAMQUYSF-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.40
Rot. Bonds2

About 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (PubChem CID 63736361) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
PubChem CID63736361
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2ccc(N)cc2C(F)F)n1
InChIInChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)10-4-3-8(14)5-9(10)11(12)13/h3-5,11H,14H2,1-2H3
InChIKeyPGWDSGWAMQUYSF-UHFFFAOYSA-N
XLogP2.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (CID 63736361) is 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is Cc1nc(C)n(-c2ccc(N)cc2C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is PGWDSGWAMQUYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-6-15-7(2)17(16-6)10-4-3-8(14)5-9(10)11(12)13/h3-5,11H,14H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 238.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 63736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).