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

C10H11FN4S — CID 61345284

IUPAC4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc(F)ccc2N)n[nH]1
InChIInChI=1S/C10H11FN4S/c1-6-13-10(15-14-6)16-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyBDCLQHJRIWYAMH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.13
Rot. Bonds3

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

4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (PubChem CID 61345284) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
PubChem CID61345284
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc(F)ccc2N)n[nH]1
InChIInChI=1S/C10H11FN4S/c1-6-13-10(15-14-6)16-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyBDCLQHJRIWYAMH-UHFFFAOYSA-N
XLogP2.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.13
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)sulfanylmethyl]aniline?
The IUPAC name of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (CID 61345284) is 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is Cc1nc(SCc2cc(F)ccc2N)n[nH]1.
What is the InChIKey of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is BDCLQHJRIWYAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-6-13-10(15-14-6)16-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3,(H,13,14,15).
What are the key properties of 4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 238.29 g/mol, XLogP of 2.13, 3 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)sulfanylmethyl]aniline is sourced from PubChem (CID 61345284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).