1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole

C16H22ClN3O2 — CID 150078472

IUPAC1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole
SMILESCOCC(C)(C)C(COc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,10-21-3)13(8-20-12-18-11-19-20)9-22-15-6-4-14(17)5-7-15/h4-7,11-13H,8-10H2,1-3H3
InChIKeyDQTJBLPDHSEVST-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole

1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole (PubChem CID 150078472) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole
PubChem CID150078472
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole
SMILESCOCC(C)(C)C(COc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,10-21-3)13(8-20-12-18-11-19-20)9-22-15-6-4-14(17)5-7-15/h4-7,11-13H,8-10H2,1-3H3
InChIKeyDQTJBLPDHSEVST-UHFFFAOYSA-N
XLogP3.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole (CID 150078472) is 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole is COCC(C)(C)C(COc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole?
The InChIKey is DQTJBLPDHSEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,10-21-3)13(8-20-12-18-11-19-20)9-22-15-6-4-14(17)5-7-15/h4-7,11-13H,8-10H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole?
1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole has a molecular weight of 323.82 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-4-methoxy-3,3-dimethylbutyl]-1,2,4-triazole is sourced from PubChem (CID 150078472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).