ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

C12H19N3O2 — CID 79471415

IUPACethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C(C)C)CC1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)12(6-7-12)10-14-13-9(4)15(10)8(2)3/h8H,5-7H2,1-4H3
InChIKeyBSRJPPIUVMSMBC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.76
Rot. Bonds4

About ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471415) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471415
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C(C)C)CC1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)12(6-7-12)10-14-13-9(4)15(10)8(2)3/h8H,5-7H2,1-4H3
InChIKeyBSRJPPIUVMSMBC-UHFFFAOYSA-N
XLogP1.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471415) is ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2nnc(C)n2C(C)C)CC1.
What is the InChIKey of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is BSRJPPIUVMSMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-17-11(16)12(6-7-12)10-14-13-9(4)15(10)8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).