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

C13H23N3O2 — CID 102644115

IUPACmethyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCC(C)C)c1C(C)C
InChIInChI=1S/C13H23N3O2/c1-9(2)7-6-8-16-12(10(3)4)11(14-15-16)13(17)18-5/h9-10H,6-8H2,1-5H3
InChIKeyZKEBBUXLWOSAMF-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.62
Rot. Bonds6

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

methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644115) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644115
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCCC(C)C)c1C(C)C
InChIInChI=1S/C13H23N3O2/c1-9(2)7-6-8-16-12(10(3)4)11(14-15-16)13(17)18-5/h9-10H,6-8H2,1-5H3
InChIKeyZKEBBUXLWOSAMF-UHFFFAOYSA-N
XLogP2.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate (CID 102644115) is methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CCCC(C)C)c1C(C)C.
What is the InChIKey of methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is ZKEBBUXLWOSAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9(2)7-6-8-16-12(10(3)4)11(14-15-16)13(17)18-5/h9-10H,6-8H2,1-5H3.
What are the key properties of methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).