2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

C11H14N4OS — CID 113392904

IUPAC2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCOc1cccc(Sc2n[nH]c(C)n2)c1N
InChIInChI=1S/C11H14N4OS/c1-3-16-8-5-4-6-9(10(8)12)17-11-13-7(2)14-15-11/h4-6H,3,12H2,1-2H3,(H,13,14,15)
InChIKeyNXZLXLLHXMOEEN-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.25
Rot. Bonds4

About 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline

2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 113392904) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID113392904
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCOc1cccc(Sc2n[nH]c(C)n2)c1N
InChIInChI=1S/C11H14N4OS/c1-3-16-8-5-4-6-9(10(8)12)17-11-13-7(2)14-15-11/h4-6H,3,12H2,1-2H3,(H,13,14,15)
InChIKeyNXZLXLLHXMOEEN-UHFFFAOYSA-N
XLogP2.25
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898
2-amino-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 112675187
1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 114066525
1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347453
3-(2-amino-3-ethoxyphenyl)sulfanylbutan-2-ol
CID 107770362
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80891874
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
(2-amino-3-ethoxyphenyl)boronic acid
CID 68788606
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62497910
5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 66080387
4-amino-2-(2-amino-3-propoxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 136858475

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 113392904) is 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is CCOc1cccc(Sc2n[nH]c(C)n2)c1N.
What is the InChIKey of 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is NXZLXLLHXMOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-3-16-8-5-4-6-9(10(8)12)17-11-13-7(2)14-15-11/h4-6H,3,12H2,1-2H3,(H,13,14,15).
What are the key properties of 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 250.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 113392904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).