4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline

C12H15FN4 — CID 82513216

IUPAC4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C(C)C)nn1-c1cc(N)ccc1F
InChIInChI=1S/C12H15FN4/c1-7(2)12-15-8(3)17(16-12)11-6-9(14)4-5-10(11)13/h4-7H,14H2,1-3H3
InChIKeyRXBPKZUDIZQXOQ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.42
Rot. Bonds2

About 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline

4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline (PubChem CID 82513216) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline
PubChem CID82513216
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C(C)C)nn1-c1cc(N)ccc1F
InChIInChI=1S/C12H15FN4/c1-7(2)12-15-8(3)17(16-12)11-6-9(14)4-5-10(11)13/h4-7H,14H2,1-3H3
InChIKeyRXBPKZUDIZQXOQ-UHFFFAOYSA-N
XLogP2.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071
4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62720704
4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline
CID 82512745
1-(4-fluorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 142960581
3-(difluoromethyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 63736361
1-(4-fluoro-3-methylphenyl)-2-propan-2-ylbenzimidazol-5-amine
CID 62812258
4-fluoro-3-propan-2-ylaniline
CID 45090554
1-(4-chloro-2-fluorophenyl)-2-methylbenzimidazol-5-amine
CID 55080364
4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 60836239
3-(3-chloroindazol-2-yl)-4-fluoroaniline
CID 14154738
4-(5-amino-2-fluorophenyl)-1H-tetrazol-5-one
CID 135621795
5-chloro-8-fluoro-6-methyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 134452486

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline (CID 82513216) is 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline is Cc1nc(C(C)C)nn1-c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline?
The InChIKey is RXBPKZUDIZQXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-7(2)12-15-8(3)17(16-12)11-6-9(14)4-5-10(11)13/h4-7H,14H2,1-3H3.
What are the key properties of 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline?
4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline has a molecular weight of 234.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 82513216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).