4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

C9H9FN4S — CID 62377503

IUPAC4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2cc(F)ccc2N)n[nH]1
InChIInChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeySDZJWECIBCPNNH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.99
Rot. Bonds2

About 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 62377503) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID62377503
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2cc(F)ccc2N)n[nH]1
InChIInChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeySDZJWECIBCPNNH-UHFFFAOYSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 62377503) is 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2cc(F)ccc2N)n[nH]1.
What is the InChIKey of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is SDZJWECIBCPNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-5-12-9(14-13-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 224.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 62377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).