2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol

C7H13N3O2 — CID 107058357

IUPAC2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCn1cc(CC(CO)CO)nn1
InChIInChI=1S/C7H13N3O2/c1-10-3-7(8-9-10)2-6(4-11)5-12/h3,6,11-12H,2,4-5H2,1H3
InChIKeyJPNNBZKWUZZGSP-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.04
Rot. Bonds4

About 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol

2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol (PubChem CID 107058357) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
PubChem CID107058357
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
SMILESCn1cc(CC(CO)CO)nn1
InChIInChI=1S/C7H13N3O2/c1-10-3-7(8-9-10)2-6(4-11)5-12/h3,6,11-12H,2,4-5H2,1H3
InChIKeyJPNNBZKWUZZGSP-UHFFFAOYSA-N
XLogP-1.04
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107055170
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2-cyclopentyl-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107057890
4-[2-(bromomethyl)pentyl]-1-methyltriazole
CID 107058112
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
1-cyclobutyl-2-(1-methyltriazol-4-yl)ethanol
CID 107046208
N-tert-butyl-2-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107052932
1-(4-methylcyclohexyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107046119
2-(1-methyltriazol-4-yl)-1-(oxan-4-yl)ethanol
CID 107045995
1-(1-methyltriazol-4-yl)hexan-2-ol
CID 107046013

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol (CID 107058357) is 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol is Cn1cc(CC(CO)CO)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
The InChIKey is JPNNBZKWUZZGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-10-3-7(8-9-10)2-6(4-11)5-12/h3,6,11-12H,2,4-5H2,1H3.
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol?
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol has a molecular weight of 171.20 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 107058357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).