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

C9H9IN4S — CID 66080387

IUPAC5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(I)cc2N)n[nH]1
InChIInChI=1S/C9H9IN4S/c1-5-12-9(14-13-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyHHFZPTVDNWYDIC-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.45
Rot. Bonds2

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

5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 66080387) has the molecular formula C9H9IN4S and a molecular weight of 332.17 g/mol. Its IUPAC name is 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID66080387
Molecular FormulaC9H9IN4S
Molecular Weight332.17 g/mol
Exact Mass331.96
IUPAC Name5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(I)cc2N)n[nH]1
InChIInChI=1S/C9H9IN4S/c1-5-12-9(14-13-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyHHFZPTVDNWYDIC-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 66080387) is 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(I)cc2N)n[nH]1.
What is the InChIKey of 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is HHFZPTVDNWYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4S/c1-5-12-9(14-13-5)15-8-3-2-6(10)4-7(8)11/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 332.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 66080387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).