ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate

C9H12F3N3O2 — CID 67023039

IUPACethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)14-15(13-6)5(2)3/h5H,4H2,1-3H3
InChIKeyRRHJAMQVNFAJQX-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67023039) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67023039
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nameethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)nc1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)14-15(13-6)5(2)3/h5H,4H2,1-3H3
InChIKeyRRHJAMQVNFAJQX-UHFFFAOYSA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate (CID 67023039) is ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nn(C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is RRHJAMQVNFAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-4-17-8(16)6-7(9(10,11)12)14-15(13-6)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67023039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).