trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

C19H25N3O3 — CID 167860962

IUPACtrans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H25N3O3/c1-5-24-18(23)15-10-14(15)17-20-16(21-22-17)11-25-13-8-6-12(7-9-13)19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21,22)/t14-,15-/m1/s1
InChIKeyNBCMAFMQOQWGDK-HUUCEWRRSA-N
MW343.43 g/mol
LogP3.35
Rot. Bonds6

About trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (PubChem CID 167860962) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
PubChem CID167860962
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametrans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H25N3O3/c1-5-24-18(23)15-10-14(15)17-20-16(21-22-17)11-25-13-8-6-12(7-9-13)19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21,22)/t14-,15-/m1/s1
InChIKeyNBCMAFMQOQWGDK-HUUCEWRRSA-N
XLogP3.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131946073
ethyl (1S)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 171735423
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
trans-ethyl (1R,2R)-2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 142405028
ethyl 2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 153293789
trans-ethyl (1S,2S)-2-(4-amino-2-pyridinyl)cyclopropane-1-carboxylate
CID 129268949
(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288433
2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide
CID 43860115
4-[5-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131927834
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
trans-ethyl (1S,2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)cyclopropane-1-carboxylate
CID 167228834
ethyl 2-(2-methyl-1,3-oxazol-4-yl)cyclopropane-1-carboxylate
CID 89415647

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (CID 167860962) is trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1n[nH]c(COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The InChIKey is NBCMAFMQOQWGDK-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-5-24-18(23)15-10-14(15)17-20-16(21-22-17)11-25-13-8-6-12(7-9-13)19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21,22)/t14-,15-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167860962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).