2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate

C13H21N3O3 — CID 103113301

IUPAC2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1C1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-9(2)8-19-13(17)12-10(3)16(15-14-12)11-4-6-18-7-5-11/h9,11H,4-8H2,1-3H3
InChIKeyIBLMRUPVFGCXSG-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.75
Rot. Bonds4

About 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate

2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate (PubChem CID 103113301) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
PubChem CID103113301
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1C1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-9(2)8-19-13(17)12-10(3)16(15-14-12)11-4-6-18-7-5-11/h9,11H,4-8H2,1-3H3
InChIKeyIBLMRUPVFGCXSG-UHFFFAOYSA-N
XLogP1.75
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate (CID 103113301) is 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1C1CCOCC1.
What is the InChIKey of 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate?
The InChIKey is IBLMRUPVFGCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)8-19-13(17)12-10(3)16(15-14-12)11-4-6-18-7-5-11/h9,11H,4-8H2,1-3H3.
What are the key properties of 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate?
2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103113301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).