1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C12H16N4OS — CID 63538265

IUPAC1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1nnc(SCC(O)c2ccc(N)cc2)n1C
InChIInChI=1S/C12H16N4OS/c1-8-14-15-12(16(8)2)18-7-11(17)9-3-5-10(13)6-4-9/h3-6,11,17H,7,13H2,1-2H3
InChIKeyFRUVWESLVLVBFN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.53
Rot. Bonds4

About 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 63538265) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID63538265
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1nnc(SCC(O)c2ccc(N)cc2)n1C
InChIInChI=1S/C12H16N4OS/c1-8-14-15-12(16(8)2)18-7-11(17)9-3-5-10(13)6-4-9/h3-6,11,17H,7,13H2,1-2H3
InChIKeyFRUVWESLVLVBFN-UHFFFAOYSA-N
XLogP1.53
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 63538265) is 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cc1nnc(SCC(O)c2ccc(N)cc2)n1C.
What is the InChIKey of 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is FRUVWESLVLVBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-14-15-12(16(8)2)18-7-11(17)9-3-5-10(13)6-4-9/h3-6,11,17H,7,13H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(4-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 264.35 g/mol, XLogP of 1.53, 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 63538265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).