ethyl 1,5-dimethyltriazole-4-carboxylate

C7H11N3O2 — CID 14969764

IUPACethyl 1,5-dimethyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C)c1C
InChIInChI=1S/C7H11N3O2/c1-4-12-7(11)6-5(2)10(3)9-8-6/h4H2,1-3H3
InChIKeyHJQKQTDVFSMJAR-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.30
Rot. Bonds2

About ethyl 1,5-dimethyltriazole-4-carboxylate

ethyl 1,5-dimethyltriazole-4-carboxylate (PubChem CID 14969764) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 1,5-dimethyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyltriazole-4-carboxylate
PubChem CID14969764
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 1,5-dimethyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C)c1C
InChIInChI=1S/C7H11N3O2/c1-4-12-7(11)6-5(2)10(3)9-8-6/h4H2,1-3H3
InChIKeyHJQKQTDVFSMJAR-UHFFFAOYSA-N
XLogP0.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-dimethyltriazole-4-carboxamide
CID 82207950
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-iodo-3-methyltriazole-4-carboxylate
CID 90298564
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499393
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105174
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyltriazole-4-carboxylate?
The IUPAC name of ethyl 1,5-dimethyltriazole-4-carboxylate (CID 14969764) is ethyl 1,5-dimethyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyltriazole-4-carboxylate is CCOC(=O)c1nnn(C)c1C.
What is the InChIKey of ethyl 1,5-dimethyltriazole-4-carboxylate?
The InChIKey is HJQKQTDVFSMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4-12-7(11)6-5(2)10(3)9-8-6/h4H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyltriazole-4-carboxylate?
ethyl 1,5-dimethyltriazole-4-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyltriazole-4-carboxylate is sourced from PubChem (CID 14969764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).