tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate

C16H21N3O3 — CID 86801576

IUPACtert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCc1nnc(COc2ccccc2C(=O)OC(C)(C)C)n1C
InChIInChI=1S/C16H21N3O3/c1-11-17-18-14(19(11)5)10-21-13-9-7-6-8-12(13)15(20)22-16(2,3)4/h6-9H,10H2,1-5H3
InChIKeyJUQXHUNRBGYHKS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate

tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate (PubChem CID 86801576) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
PubChem CID86801576
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCc1nnc(COc2ccccc2C(=O)OC(C)(C)C)n1C
InChIInChI=1S/C16H21N3O3/c1-11-17-18-14(19(11)5)10-21-13-9-7-6-8-12(13)15(20)22-16(2,3)4/h6-9H,10H2,1-5H3
InChIKeyJUQXHUNRBGYHKS-UHFFFAOYSA-N
XLogP2.66
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The IUPAC name of tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate (CID 86801576) is tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The canonical SMILES for tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate is Cc1nnc(COc2ccccc2C(=O)OC(C)(C)C)n1C.
What is the InChIKey of tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The InChIKey is JUQXHUNRBGYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-17-18-14(19(11)5)10-21-13-9-7-6-8-12(13)15(20)22-16(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate?
tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 86801576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).