triazol-1-ylmethyl 2,2-dimethylpropanoate

C8H13N3O2 — CID 142289422

IUPACtriazol-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccnn1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)7(12)13-6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyUSLYUBIQUAPPLX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.82
Rot. Bonds2

About triazol-1-ylmethyl 2,2-dimethylpropanoate

triazol-1-ylmethyl 2,2-dimethylpropanoate (PubChem CID 142289422) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is triazol-1-ylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nametriazol-1-ylmethyl 2,2-dimethylpropanoate
PubChem CID142289422
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nametriazol-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccnn1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)7(12)13-6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyUSLYUBIQUAPPLX-UHFFFAOYSA-N
XLogP0.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
1-(2-methoxyethoxymethyl)triazole
CID 19365953
N-(1-amino-2-methylpropan-2-yl)-3-(triazol-1-yl)propanamide
CID 63193740
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
triazol-1-ylmethanol
CID 15568557
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 155888287
2-[tert-butyl-[2-(triazol-1-yl)acetyl]amino]acetic acid
CID 115348234
(5-pyridin-4-yltetrazol-1-yl)methyl 2,2-dimethylpropanoate
CID 10635143
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
S-[2-(triazol-1-yl)ethyl] ethanethioate
CID 10464755

Frequently Asked Questions

What is the IUPAC name of triazol-1-ylmethyl 2,2-dimethylpropanoate?
The IUPAC name of triazol-1-ylmethyl 2,2-dimethylpropanoate (CID 142289422) is triazol-1-ylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for triazol-1-ylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for triazol-1-ylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccnn1.
What is the InChIKey of triazol-1-ylmethyl 2,2-dimethylpropanoate?
The InChIKey is USLYUBIQUAPPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)7(12)13-6-11-5-4-9-10-11/h4-5H,6H2,1-3H3.
What are the key properties of triazol-1-ylmethyl 2,2-dimethylpropanoate?
triazol-1-ylmethyl 2,2-dimethylpropanoate has a molecular weight of 183.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triazol-1-ylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142289422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).