methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate

C10H17N3O3 — CID 102643916

IUPACmethyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOCCn1nnc(C(=O)OC)c1C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)9-8(10(14)16-4)11-12-13(9)5-6-15-3/h7H,5-6H2,1-4H3
InChIKeyGVVYYMAFCQNFLV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.83
Rot. Bonds5

About methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate

methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643916) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643916
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Namemethyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOCCn1nnc(C(=O)OC)c1C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)9-8(10(14)16-4)11-12-13(9)5-6-15-3/h7H,5-6H2,1-4H3
InChIKeyGVVYYMAFCQNFLV-UHFFFAOYSA-N
XLogP0.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate (CID 102643916) is methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate is COCCn1nnc(C(=O)OC)c1C(C)C.
What is the InChIKey of methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is GVVYYMAFCQNFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)9-8(10(14)16-4)11-12-13(9)5-6-15-3/h7H,5-6H2,1-4H3.
What are the key properties of methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).