1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C11H14N4OS — CID 62266642

IUPAC1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1cnnc1SCC(O)c1ccc(N)cc1
InChIInChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6,12H2,1H3
InChIKeySKYYLAJESVIMKQ-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.22
Rot. Bonds4

About 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 62266642) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID62266642
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1cnnc1SCC(O)c1ccc(N)cc1
InChIInChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6,12H2,1H3
InChIKeySKYYLAJESVIMKQ-UHFFFAOYSA-N
XLogP1.22
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
CID 110885214
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-ol
CID 112680054
(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40553895
1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 62266642) is 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cn1cnnc1SCC(O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is SKYYLAJESVIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7,10,16H,6,12H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 250.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 62266642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).