[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol

C13H15Cl2N3O — CID 82205346

IUPAC[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-2-3-6-18-13(12(8-19)16-17-18)9-4-5-10(14)11(15)7-9/h4-5,7,19H,2-3,6,8H2,1H3
InChIKeyWIXJGBWNUGCSMR-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.54
Rot. Bonds5

About [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol

[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol (PubChem CID 82205346) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
PubChem CID82205346
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
SMILESCCCCn1nnc(CO)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-2-3-6-18-13(12(8-19)16-17-18)9-4-5-10(14)11(15)7-9/h4-5,7,19H,2-3,6,8H2,1H3
InChIKeyWIXJGBWNUGCSMR-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol (CID 82205346) is [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol is CCCCn1nnc(CO)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol?
The InChIKey is WIXJGBWNUGCSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-2-3-6-18-13(12(8-19)16-17-18)9-4-5-10(14)11(15)7-9/h4-5,7,19H,2-3,6,8H2,1H3.
What are the key properties of [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol?
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol has a molecular weight of 300.19 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 82205346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).