2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol

C15H29N3O2 — CID 175884654

IUPAC2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
SMILESCCCCCCCCn1cc(CCC(CO)CO)nn1
InChIInChI=1S/C15H29N3O2/c1-2-3-4-5-6-7-10-18-11-15(16-17-18)9-8-14(12-19)13-20/h11,14,19-20H,2-10,12-13H2,1H3
InChIKeyMCIMYKGTRPXQIH-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.17
Rot. Bonds12

About 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol

2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol (PubChem CID 175884654) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
PubChem CID175884654
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
SMILESCCCCCCCCn1cc(CCC(CO)CO)nn1
InChIInChI=1S/C15H29N3O2/c1-2-3-4-5-6-7-10-18-11-15(16-17-18)9-8-14(12-19)13-20/h11,14,19-20H,2-10,12-13H2,1H3
InChIKeyMCIMYKGTRPXQIH-UHFFFAOYSA-N
XLogP2.17
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
CID 138737600
[1-(4-methylundecyl)triazol-4-yl]methanol
CID 174977767
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol (CID 175884654) is 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol is CCCCCCCCn1cc(CCC(CO)CO)nn1.
What is the InChIKey of 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol?
The InChIKey is MCIMYKGTRPXQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-2-3-4-5-6-7-10-18-11-15(16-17-18)9-8-14(12-19)13-20/h11,14,19-20H,2-10,12-13H2,1H3.
What are the key properties of 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol?
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol has a molecular weight of 283.42 g/mol, XLogP of 2.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 175884654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).