[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol

C8H12Cl3N3O — CID 82205459

IUPAC[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h15H,2-5H2,1H3
InChIKeyOEEVQFCELBZJEF-UHFFFAOYSA-N
MW272.56 g/mol
LogP2.40
Rot. Bonds4

About [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol

[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol (PubChem CID 82205459) has the molecular formula C8H12Cl3N3O and a molecular weight of 272.56 g/mol. Its IUPAC name is [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
PubChem CID82205459
Molecular FormulaC8H12Cl3N3O
Molecular Weight272.56 g/mol
Exact Mass271.00
IUPAC Name[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h15H,2-5H2,1H3
InChIKeyOEEVQFCELBZJEF-UHFFFAOYSA-N
XLogP2.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69385511
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
CID 82210147
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 82211464
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
2-(1-butyl-5-methyltriazol-4-yl)ethanol
CID 82205579
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol?
The IUPAC name of [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol (CID 82205459) is [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol?
The canonical SMILES for [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol is CCCCn1nnc(CO)c1C(Cl)(Cl)Cl.
What is the InChIKey of [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol?
The InChIKey is OEEVQFCELBZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3N3O/c1-2-3-4-14-7(8(9,10)11)6(5-15)12-13-14/h15H,2-5H2,1H3.
What are the key properties of [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol?
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol has a molecular weight of 272.56 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(trichloromethyl)triazol-4-yl]methanol is sourced from PubChem (CID 82205459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).