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

C16H23N3O2 — CID 79444434

IUPAC2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCCCn1ncnc1CC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C16H23N3O2/c1-3-8-19-15(17-12-18-19)9-16(10-20,11-21)14-6-4-13(2)5-7-14/h4-7,12,20-21H,3,8-11H2,1-2H3
InChIKeyKKLGSTQVYIYZHV-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.46
Rot. Bonds7

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

2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (PubChem CID 79444434) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
PubChem CID79444434
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCCCn1ncnc1CC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C16H23N3O2/c1-3-8-19-15(17-12-18-19)9-16(10-20,11-21)14-6-4-13(2)5-7-14/h4-7,12,20-21H,3,8-11H2,1-2H3
InChIKeyKKLGSTQVYIYZHV-UHFFFAOYSA-N
XLogP1.46
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (CID 79444434) is 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is CCCn1ncnc1CC(CO)(CO)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The InChIKey is KKLGSTQVYIYZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-8-19-15(17-12-18-19)9-16(10-20,11-21)14-6-4-13(2)5-7-14/h4-7,12,20-21H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol has a molecular weight of 289.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79444434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).