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

C15H20BrN3O2 — CID 79445514

IUPAC2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCC(C)n1ncnc1CC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2/c1-11(2)19-14(17-10-18-19)7-15(8-20,9-21)12-3-5-13(16)6-4-12/h3-6,10-11,20-21H,7-9H2,1-2H3
InChIKeyPDEUTRTXFOFTOV-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.09
Rot. Bonds6

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

2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (PubChem CID 79445514) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
PubChem CID79445514
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
SMILESCC(C)n1ncnc1CC(CO)(CO)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2/c1-11(2)19-14(17-10-18-19)7-15(8-20,9-21)12-3-5-13(16)6-4-12/h3-6,10-11,20-21H,7-9H2,1-2H3
InChIKeyPDEUTRTXFOFTOV-UHFFFAOYSA-N
XLogP2.09
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol (CID 79445514) is 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is CC(C)n1ncnc1CC(CO)(CO)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
The InChIKey is PDEUTRTXFOFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-11(2)19-14(17-10-18-19)7-15(8-20,9-21)12-3-5-13(16)6-4-12/h3-6,10-11,20-21H,7-9H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol?
2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol has a molecular weight of 354.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 79445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).