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

C10H11ClN4S — CID 56772716

IUPAC5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCc1nc(Sc2ccc(Cl)cc2N)n[nH]1
InChIInChI=1S/C10H11ClN4S/c1-2-9-13-10(15-14-9)16-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeySSUZBJAWCRPFKI-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.75
Rot. Bonds3

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

5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 56772716) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID56772716
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCc1nc(Sc2ccc(Cl)cc2N)n[nH]1
InChIInChI=1S/C10H11ClN4S/c1-2-9-13-10(15-14-9)16-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeySSUZBJAWCRPFKI-UHFFFAOYSA-N
XLogP2.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-ethylphenyl)sulfanylaniline
CID 91877108
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 66080387
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
3-amino-N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 83000151
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
5-chloro-2-(2,5-dichlorophenyl)sulfanylaniline
CID 29298573
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
3-(2,4-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278120
5-chloro-2-nonylsulfanylaniline
CID 43129563
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 56772716) is 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is CCc1nc(Sc2ccc(Cl)cc2N)n[nH]1.
What is the InChIKey of 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is SSUZBJAWCRPFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-2-9-13-10(15-14-9)16-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,14,15).
What are the key properties of 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 254.75 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 56772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).