4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline

C11H14N4OS — CID 43366334

IUPAC4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
SMILESCn1cnnc1SCCOc1ccc(N)cc1
InChIInChI=1S/C11H14N4OS/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7,12H2,1H3
InChIKeyBWWARNVGOXKSDP-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.57
Rot. Bonds5

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

4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline (PubChem CID 43366334) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
PubChem CID43366334
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
SMILESCn1cnnc1SCCOc1ccc(N)cc1
InChIInChI=1S/C11H14N4OS/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7,12H2,1H3
InChIKeyBWWARNVGOXKSDP-UHFFFAOYSA-N
XLogP1.57
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 78763771
4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 84602685
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158236
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778095
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 84603816
2-[4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]ethanamine
CID 43530181

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline?
The IUPAC name of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline (CID 43366334) is 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline.
What is the SMILES notation for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline?
The canonical SMILES for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline is Cn1cnnc1SCCOc1ccc(N)cc1.
What is the InChIKey of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline?
The InChIKey is BWWARNVGOXKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7,12H2,1H3.
What are the key properties of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline?
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline has a molecular weight of 250.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline is sourced from PubChem (CID 43366334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).