ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate

C11H17N3O2 — CID 83231515

IUPACethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC1CCC1
InChIInChI=1S/C11H17N3O2/c1-3-16-11(15)10-13-12-8(2)14(10)7-9-5-4-6-9/h9H,3-7H2,1-2H3
InChIKeyJDAAGAHDNRDNRP-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.56
Rot. Bonds4

About ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83231515) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83231515
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nameethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CC1CCC1
InChIInChI=1S/C11H17N3O2/c1-3-16-11(15)10-13-12-8(2)14(10)7-9-5-4-6-9/h9H,3-7H2,1-2H3
InChIKeyJDAAGAHDNRDNRP-UHFFFAOYSA-N
XLogP1.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231513
ethyl 5-methyl-4-(2-piperidin-1-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 83231684
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
ethyl 5-methyl-4-(oxan-3-yl)-1,2,4-triazole-3-carboxylate
CID 83232663
ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83233788
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
CID 106007875
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232841
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl 5-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232476
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83231515) is ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CC1CCC1.
What is the InChIKey of ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is JDAAGAHDNRDNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-16-11(15)10-13-12-8(2)14(10)7-9-5-4-6-9/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).