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

C9H9FN4 — CID 62696052

IUPAC4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1ncnc1-c1cc(N)ccc1F
InChIInChI=1S/C9H9FN4/c1-14-9(12-5-13-14)7-4-6(11)2-3-8(7)10/h2-5H,11H2,1H3
InChIKeyLAKQNXNCMWKBKV-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.20
Rot. Bonds1

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

4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62696052) has the molecular formula C9H9FN4 and a molecular weight of 192.20 g/mol. Its IUPAC name is 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62696052
Molecular FormulaC9H9FN4
Molecular Weight192.20 g/mol
Exact Mass192.08
IUPAC Name4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1ncnc1-c1cc(N)ccc1F
InChIInChI=1S/C9H9FN4/c1-14-9(12-5-13-14)7-4-6(11)2-3-8(7)10/h2-5H,11H2,1H3
InChIKeyLAKQNXNCMWKBKV-UHFFFAOYSA-N
XLogP1.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.20
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

4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62720704
4-fluoro-3-(4-methyl-2-pyridinyl)aniline
CID 22473541
3-(1-ethylimidazol-2-yl)-4-fluoroaniline
CID 104781192
3-(4-ethyl-1,2,4-triazol-3-yl)-4-fluoroaniline
CID 62694280
3-(1,3-dimethylpyrazol-4-yl)-4-fluoroaniline
CID 104781282
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62711248
3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline
CID 81456066
5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 58542031
3-(3-ethyl-1-methylpyrazol-4-yl)-4-fluoroaniline
CID 104781283
3-(1-butyltetrazol-5-yl)-4-fluoroaniline
CID 61351874
3-(2-ethyl-1,2,4-triazol-3-yl)-4-methylaniline
CID 63653002
4-fluoro-3-(1-propylpyrazol-4-yl)aniline
CID 104781165

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline (CID 62696052) is 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline is Cn1ncnc1-c1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is LAKQNXNCMWKBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4/c1-14-9(12-5-13-14)7-4-6(11)2-3-8(7)10/h2-5H,11H2,1H3.
What are the key properties of 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline?
4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 192.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62696052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).