3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol

C9H17N3O3 — CID 82210232

IUPAC3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol
SMILESCC(C)c1c(CO)nnn1CC(O)CO
InChIInChI=1S/C9H17N3O3/c1-6(2)9-8(5-14)10-11-12(9)3-7(15)4-13/h6-7,13-15H,3-5H2,1-2H3
InChIKeyALAMUBCBDRXHNF-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.75
Rot. Bonds5

About 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol

3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol (PubChem CID 82210232) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol
PubChem CID82210232
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol
SMILESCC(C)c1c(CO)nnn1CC(O)CO
InChIInChI=1S/C9H17N3O3/c1-6(2)9-8(5-14)10-11-12(9)3-7(15)4-13/h6-7,13-15H,3-5H2,1-2H3
InChIKeyALAMUBCBDRXHNF-UHFFFAOYSA-N
XLogP-0.75
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
[1-(3-methylbutyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82208217
[1-(2-methylprop-2-enyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82210644
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 94943355
3-[4-(aminomethyl)-5-ethyltriazol-1-yl]propane-1,2-diol
CID 82210341
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
3-[4-(aminomethyl)-5-propyltriazol-1-yl]propane-1,2-diol
CID 82210342
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210298
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol (CID 82210232) is 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol is CC(C)c1c(CO)nnn1CC(O)CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol?
The InChIKey is ALAMUBCBDRXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-6(2)9-8(5-14)10-11-12(9)3-7(15)4-13/h6-7,13-15H,3-5H2,1-2H3.
What are the key properties of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol?
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol has a molecular weight of 215.25 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82210232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).