4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol

C14H25N3O — CID 67695211

IUPAC4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
SMILESC=CCC(O)(CCCCCCC)Cn1cncn1
InChIInChI=1S/C14H25N3O/c1-3-5-6-7-8-10-14(18,9-4-2)11-17-13-15-12-16-17/h4,12-13,18H,2-3,5-11H2,1H3
InChIKeySQXTWWBETLXGBR-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.95
Rot. Bonds10

About 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol

4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol (PubChem CID 67695211) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
PubChem CID67695211
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
SMILESC=CCC(O)(CCCCCCC)Cn1cncn1
InChIInChI=1S/C14H25N3O/c1-3-5-6-7-8-10-14(18,9-4-2)11-17-13-15-12-16-17/h4,12-13,18H,2-3,5-11H2,1H3
InChIKeySQXTWWBETLXGBR-UHFFFAOYSA-N
XLogP2.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

non-1-ene-4,4-diol
CID 87592774
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
CID 139658583
1-(3-ethyloctadecan-3-yl)-1,2,4-triazole
CID 161095642
2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
CID 152714978
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
1-(2-ethoxy-2,3-dimethylhexa-3,5-dienyl)-1,2,4-triazole
CID 123787959

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol (CID 67695211) is 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol is C=CCC(O)(CCCCCCC)Cn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol?
The InChIKey is SQXTWWBETLXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-3-5-6-7-8-10-14(18,9-4-2)11-17-13-15-12-16-17/h4,12-13,18H,2-3,5-11H2,1H3.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol?
4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol has a molecular weight of 251.37 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol is sourced from PubChem (CID 67695211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).