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

C14H17BrClN3O2 — CID 70585435

IUPAC4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)Cn1cncn1)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H17BrClN3O2/c1-14(2,12(20)7-19-9-17-8-18-19)13(15)21-11-5-3-10(16)4-6-11/h3-6,8-9,12-13,20H,7H2,1-2H3
InChIKeyTVHWIBSCVSRRDI-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.12
Rot. Bonds6

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

4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 70585435) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID70585435
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.67 g/mol
Exact Mass373.02
IUPAC Name4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C(O)Cn1cncn1)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H17BrClN3O2/c1-14(2,12(20)7-19-9-17-8-18-19)13(15)21-11-5-3-10(16)4-6-11/h3-6,8-9,12-13,20H,7H2,1-2H3
InChIKeyTVHWIBSCVSRRDI-UHFFFAOYSA-N
XLogP3.12
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70475201
1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole
CID 150078472
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
CID 141401104
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-methoxy-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175119134
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 70585435) is 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(C(O)Cn1cncn1)C(Br)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is TVHWIBSCVSRRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O2/c1-14(2,12(20)7-19-9-17-8-18-19)13(15)21-11-5-3-10(16)4-6-11/h3-6,8-9,12-13,20H,7H2,1-2H3.
What are the key properties of 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 374.67 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 70585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).