2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol

C13H18N4O2 — CID 107058400

IUPAC2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1nnn(C)n1
InChIInChI=1S/C13H18N4O2/c1-10-5-3-4-6-11(10)13(8-18,9-19)7-12-14-16-17(2)15-12/h3-6,18-19H,7-9H2,1-2H3
InChIKeyKJKODXZPLKEEJL-UHFFFAOYSA-N
MW262.31 g/mol
LogP-0.02
Rot. Bonds5

About 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol

2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol (PubChem CID 107058400) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol
PubChem CID107058400
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1nnn(C)n1
InChIInChI=1S/C13H18N4O2/c1-10-5-3-4-6-11(10)13(8-18,9-19)7-12-14-16-17(2)15-12/h3-6,18-19H,7-9H2,1-2H3
InChIKeyKJKODXZPLKEEJL-UHFFFAOYSA-N
XLogP-0.02
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-2-(2-fluorophenyl)-3-(2-methyltetrazol-5-yl)propan-1-ol
CID 107053917
2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058399
1-(2-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107046873
2-[(4-chlorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450494
2-[(2-methyltetrazol-5-yl)methyl]-2-propylpropane-1,3-diol
CID 107058378
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
2-(2-methyltetrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 107045890
2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79444656
1-(2,3-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063250
2,3-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 68880752
1-(3-fluorophenyl)-2-methyl-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107046487
2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450406

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol (CID 107058400) is 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol is Cc1ccccc1C(CO)(CO)Cc1nnn(C)n1.
What is the InChIKey of 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol?
The InChIKey is KJKODXZPLKEEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-10-5-3-4-6-11(10)13(8-18,9-19)7-12-14-16-17(2)15-12/h3-6,18-19H,7-9H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol?
2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol has a molecular weight of 262.31 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 107058400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).