2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol

C16H23N3O2 — CID 79444656

IUPAC2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1ncnn1C(C)C
InChIInChI=1S/C16H23N3O2/c1-12(2)19-15(17-11-18-19)8-16(9-20,10-21)14-7-5-4-6-13(14)3/h4-7,11-12,20-21H,8-10H2,1-3H3
InChIKeyXYIJPUYUBBOTFK-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.63
Rot. Bonds6

About 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol

2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (PubChem CID 79444656) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
PubChem CID79444656
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1ncnn1C(C)C
InChIInChI=1S/C16H23N3O2/c1-12(2)19-15(17-11-18-19)8-16(9-20,10-21)14-7-5-4-6-13(14)3/h4-7,11-12,20-21H,8-10H2,1-3H3
InChIKeyXYIJPUYUBBOTFK-UHFFFAOYSA-N
XLogP1.63
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (CID 79444656) is 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is Cc1ccccc1C(CO)(CO)Cc1ncnn1C(C)C.
What is the InChIKey of 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The InChIKey is XYIJPUYUBBOTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)19-15(17-11-18-19)8-16(9-20,10-21)14-7-5-4-6-13(14)3/h4-7,11-12,20-21H,8-10H2,1-3H3.
What are the key properties of 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol has a molecular weight of 289.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79444656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).