3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol

C14H20N4O2 — CID 82210363

IUPAC3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol
SMILESCc1ccc(-c2c(CN)nnn2CC(O)CO)cc1C
InChIInChI=1S/C14H20N4O2/c1-9-3-4-11(5-10(9)2)14-13(6-15)16-17-18(14)7-12(20)8-19/h3-5,12,19-20H,6-8,15H2,1-2H3
InChIKeyYITCUHYTLFOLGK-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.37
Rot. Bonds5

About 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol

3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol (PubChem CID 82210363) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol
PubChem CID82210363
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol
SMILESCc1ccc(-c2c(CN)nnn2CC(O)CO)cc1C
InChIInChI=1S/C14H20N4O2/c1-9-3-4-11(5-10(9)2)14-13(6-15)16-17-18(14)7-12(20)8-19/h3-5,12,19-20H,6-8,15H2,1-2H3
InChIKeyYITCUHYTLFOLGK-UHFFFAOYSA-N
XLogP0.37
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3,4-dimethylphenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 82208795
3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
CID 82210377
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210298
3-[4-(aminomethyl)-5-ethyltriazol-1-yl]propane-1,2-diol
CID 82210341
[5-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)triazol-4-yl]methanamine
CID 94938674
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160
3-[4-(aminomethyl)-5-propyltriazol-1-yl]propane-1,2-diol
CID 82210342
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]ethanol
CID 82210098
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211263
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol (CID 82210363) is 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol is Cc1ccc(-c2c(CN)nnn2CC(O)CO)cc1C.
What is the InChIKey of 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol?
The InChIKey is YITCUHYTLFOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-3-4-11(5-10(9)2)14-13(6-15)16-17-18(14)7-12(20)8-19/h3-5,12,19-20H,6-8,15H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol?
3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol has a molecular weight of 276.34 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82210363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).