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

C9H9FN4 — CID 139415540

IUPAC5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(F)cc2N)n1
InChIInChI=1S/C9H9FN4/c1-6-12-5-14(13-6)9-3-2-7(10)4-8(9)11/h2-5H,11H2,1H3
InChIKeySHIILVPCWTZTAK-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.30
Rot. Bonds1

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

5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline (PubChem CID 139415540) has the molecular formula C9H9FN4 and a molecular weight of 192.20 g/mol. Its IUPAC name is 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline
PubChem CID139415540
Molecular FormulaC9H9FN4
Molecular Weight192.20 g/mol
Exact Mass192.08
IUPAC Name5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(F)cc2N)n1
InChIInChI=1S/C9H9FN4/c1-6-12-5-14(13-6)9-3-2-7(10)4-8(9)11/h2-5H,11H2,1H3
InChIKeySHIILVPCWTZTAK-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline (CID 139415540) is 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline is Cc1ncn(-c2ccc(F)cc2N)n1.
What is the InChIKey of 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is SHIILVPCWTZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4/c1-6-12-5-14(13-6)9-3-2-7(10)4-8(9)11/h2-5H,11H2,1H3.
What are the key properties of 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline?
5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 192.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 139415540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).