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

C14H19N3O2 — CID 107058399

IUPAC2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1cn(C)nn1
InChIInChI=1S/C14H19N3O2/c1-11-5-3-4-6-13(11)14(9-18,10-19)7-12-8-17(2)16-15-12/h3-6,8,18-19H,7,9-10H2,1-2H3
InChIKeyHRDIZARTCSFRLQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.59
Rot. Bonds5

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

2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol (PubChem CID 107058399) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
PubChem CID107058399
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1cn(C)nn1
InChIInChI=1S/C14H19N3O2/c1-11-5-3-4-6-13(11)14(9-18,10-19)7-12-8-17(2)16-15-12/h3-6,8,18-19H,7,9-10H2,1-2H3
InChIKeyHRDIZARTCSFRLQ-UHFFFAOYSA-N
XLogP0.59
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.59
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-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol (CID 107058399) is 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol is Cc1ccccc1C(CO)(CO)Cc1cn(C)nn1.
What is the InChIKey of 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is HRDIZARTCSFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11-5-3-4-6-13(11)14(9-18,10-19)7-12-8-17(2)16-15-12/h3-6,8,18-19H,7,9-10H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 261.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 107058399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).