ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate

C9H15N3O2 — CID 159524986

IUPACethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(C(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)12(11-8)6(2)3/h6H,5H2,1-4H3
InChIKeyOBKWYBFTZAESKX-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.34
Rot. Bonds3

About ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 159524986) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID159524986
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(C(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)12(11-8)6(2)3/h6H,5H2,1-4H3
InChIKeyOBKWYBFTZAESKX-UHFFFAOYSA-N
XLogP1.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
lithium 1-(propan-2-yl)-1H-1,2,4-triazole-5-carboxylate
CID 86812416
ethyl 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-carboxylate
CID 63356106
ethyl 5-(hydroxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382170
ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382294

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate (CID 159524986) is ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(C(C)C)n1.
What is the InChIKey of ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is OBKWYBFTZAESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)12(11-8)6(2)3/h6H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-propan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 159524986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).