2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol

C13H18N4O — CID 62695268

IUPAC2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol
SMILESCC(C)n1cnnc1-c1ccc(NCCO)cc1
InChIInChI=1S/C13H18N4O/c1-10(2)17-9-15-16-13(17)11-3-5-12(6-4-11)14-7-8-18/h3-6,9-10,14,18H,7-8H2,1-2H3
InChIKeyFMDUCLKOJITKOO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol

2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol (PubChem CID 62695268) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol
PubChem CID62695268
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol
SMILESCC(C)n1cnnc1-c1ccc(NCCO)cc1
InChIInChI=1S/C13H18N4O/c1-10(2)17-9-15-16-13(17)11-3-5-12(6-4-11)14-7-8-18/h3-6,9-10,14,18H,7-8H2,1-2H3
InChIKeyFMDUCLKOJITKOO-UHFFFAOYSA-N
XLogP1.93
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol?
The IUPAC name of 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol (CID 62695268) is 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol.
What is the SMILES notation for 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol?
The canonical SMILES for 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol is CC(C)n1cnnc1-c1ccc(NCCO)cc1.
What is the InChIKey of 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol?
The InChIKey is FMDUCLKOJITKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(2)17-9-15-16-13(17)11-3-5-12(6-4-11)14-7-8-18/h3-6,9-10,14,18H,7-8H2,1-2H3.
What are the key properties of 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol?
2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol has a molecular weight of 246.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol is sourced from PubChem (CID 62695268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).