2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol

C13H18N4O3 — CID 107850523

IUPAC2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O3/c18-8-13(9-19,10-20)14-6-11-7-15-17(16-11)12-4-2-1-3-5-12/h1-5,7,14,18-20H,6,8-10H2
InChIKeyFVKRSHLEUXJCEU-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.93
Rot. Bonds7

About 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol (PubChem CID 107850523) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
PubChem CID107850523
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O3/c18-8-13(9-19,10-20)14-6-11-7-15-17(16-11)12-4-2-1-3-5-12/h1-5,7,14,18-20H,6,8-10H2
InChIKeyFVKRSHLEUXJCEU-UHFFFAOYSA-N
XLogP-0.93
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-2-[[(2-phenyltriazol-4-yl)methylamino]methyl]butan-1-ol
CID 103845600
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
2-[2-[(2-phenyltriazol-4-yl)methylamino]ethoxy]ethanol
CID 28774706
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide
CID 75440130
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
3-cyclopropyl-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
CID 115639415
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
CID 113492048

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol (CID 107850523) is 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol is OCC(CO)(CO)NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol?
The InChIKey is FVKRSHLEUXJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-8-13(9-19,10-20)14-6-11-7-15-17(16-11)12-4-2-1-3-5-12/h1-5,7,14,18-20H,6,8-10H2.
What are the key properties of 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol has a molecular weight of 278.31 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107850523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).