2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol

C16H22ClN3O — CID 67857057

IUPAC2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(c1ccc(Cl)cc1)c1ncn(C(C)(O)C(C)(C)C)n1
InChIInChI=1S/C16H22ClN3O/c1-11(12-6-8-13(17)9-7-12)14-18-10-20(19-14)16(5,21)15(2,3)4/h6-11,21H,1-5H3
InChIKeyUXWSSKOPTCPRDH-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.79
Rot. Bonds3

About 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol

2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 67857057) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID67857057
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(c1ccc(Cl)cc1)c1ncn(C(C)(O)C(C)(C)C)n1
InChIInChI=1S/C16H22ClN3O/c1-11(12-6-8-13(17)9-7-12)14-18-10-20(19-14)16(5,21)15(2,3)4/h6-11,21H,1-5H3
InChIKeyUXWSSKOPTCPRDH-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol (CID 67857057) is 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol is CC(c1ccc(Cl)cc1)c1ncn(C(C)(O)C(C)(C)C)n1.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is UXWSSKOPTCPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11(12-6-8-13(17)9-7-12)14-18-10-20(19-14)16(5,21)15(2,3)4/h6-11,21H,1-5H3.
What are the key properties of 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol?
2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 307.83 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 67857057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).