methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate

C9H15N3O2 — CID 103105848

IUPACmethyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1C(C)C
InChIInChI=1S/C9H15N3O2/c1-5-7-8(9(13)14-4)10-11-12(7)6(2)3/h6H,5H2,1-4H3
InChIKeyCQKASMCEEVXARF-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.21
Rot. Bonds3

About methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate

methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate (PubChem CID 103105848) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
PubChem CID103105848
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1C(C)C
InChIInChI=1S/C9H15N3O2/c1-5-7-8(9(13)14-4)10-11-12(7)6(2)3/h6H,5H2,1-4H3
InChIKeyCQKASMCEEVXARF-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
CID 103113651
methyl 5-amino-4-ethyl-1-propan-2-ylpyrazole-3-carboxylate
CID 105465044
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103113726

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate (CID 103105848) is methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1C(C)C.
What is the InChIKey of methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate?
The InChIKey is CQKASMCEEVXARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-7-8(9(13)14-4)10-11-12(7)6(2)3/h6H,5H2,1-4H3.
What are the key properties of methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate?
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).