4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol

C8H15N3O — CID 19864525

IUPAC4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol
SMILESCc1nnc(C)n1CCCCO
InChIInChI=1S/C8H15N3O/c1-7-9-10-8(2)11(7)5-3-4-6-12/h12H,3-6H2,1-2H3
InChIKeyTUPWBYPUVJQNTB-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.67
Rot. Bonds4

About 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol

4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol (PubChem CID 19864525) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol
PubChem CID19864525
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol
SMILESCc1nnc(C)n1CCCCO
InChIInChI=1S/C8H15N3O/c1-7-9-10-8(2)11(7)5-3-4-6-12/h12H,3-6H2,1-2H3
InChIKeyTUPWBYPUVJQNTB-UHFFFAOYSA-N
XLogP0.67
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 53613687
(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757591
[4-Ethyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 115396648
[4-Propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 115396813
2-[5-(Hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]ethanol
CID 86233232
2-(Dimethyl-4H-1,2,4-triazol-3-yl)ethan-1-ol
CID 18726591
3-(3,5-Dimethyl-1,2,4-triazol-4-yl)propan-1-ol
CID 19930463
3,5-Dimethyl-4-(2-hydroxyethyl)-4H-1,2,4-triazole
CID 20026677
3-(4-Methyl-4H-1,2,4-triazol-3-yl)propan-1-ol
CID 20026678
4-n-butyl-3-hydroxymethyl-4H-1,2,4-triazole
CID 22938709
3-(3-hydroxypropyl)-6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepine
CID 24688422
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol
CID 46318241

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol (CID 19864525) is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol is Cc1nnc(C)n1CCCCO.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol?
The InChIKey is TUPWBYPUVJQNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-7-9-10-8(2)11(7)5-3-4-6-12/h12H,3-6H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol?
4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol has a molecular weight of 169.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)butan-1-ol is sourced from PubChem (CID 19864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).