1-(4-butyltriazol-1-yl)hex-5-en-2-ol

C12H21N3O — CID 56649156

IUPAC1-(4-butyltriazol-1-yl)hex-5-en-2-ol
SMILESC=CCCC(O)Cn1cc(CCCC)nn1
InChIInChI=1S/C12H21N3O/c1-3-5-7-11-9-15(14-13-11)10-12(16)8-6-4-2/h4,9,12,16H,2-3,5-8,10H2,1H3
InChIKeyNGTZVLDMWDPHIL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.95
Rot. Bonds8

About 1-(4-butyltriazol-1-yl)hex-5-en-2-ol

1-(4-butyltriazol-1-yl)hex-5-en-2-ol (PubChem CID 56649156) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(4-butyltriazol-1-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name1-(4-butyltriazol-1-yl)hex-5-en-2-ol
PubChem CID56649156
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(4-butyltriazol-1-yl)hex-5-en-2-ol
SMILESC=CCCC(O)Cn1cc(CCCC)nn1
InChIInChI=1S/C12H21N3O/c1-3-5-7-11-9-15(14-13-11)10-12(16)8-6-4-2/h4,9,12,16H,2-3,5-8,10H2,1H3
InChIKeyNGTZVLDMWDPHIL-UHFFFAOYSA-N
XLogP1.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyltriazol-1-yl)hex-5-en-2-ol?
The IUPAC name of 1-(4-butyltriazol-1-yl)hex-5-en-2-ol (CID 56649156) is 1-(4-butyltriazol-1-yl)hex-5-en-2-ol.
What is the SMILES notation for 1-(4-butyltriazol-1-yl)hex-5-en-2-ol?
The canonical SMILES for 1-(4-butyltriazol-1-yl)hex-5-en-2-ol is C=CCCC(O)Cn1cc(CCCC)nn1.
What is the InChIKey of 1-(4-butyltriazol-1-yl)hex-5-en-2-ol?
The InChIKey is NGTZVLDMWDPHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-7-11-9-15(14-13-11)10-12(16)8-6-4-2/h4,9,12,16H,2-3,5-8,10H2,1H3.
What are the key properties of 1-(4-butyltriazol-1-yl)hex-5-en-2-ol?
1-(4-butyltriazol-1-yl)hex-5-en-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyltriazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 56649156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).