methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate

C11H19N3O2 — CID 103113719

IUPACmethyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CC(C)C
InChIInChI=1S/C11H19N3O2/c1-5-6-9-10(11(15)16-4)12-13-14(9)7-8(2)3/h8H,5-7H2,1-4H3
InChIKeyVTIJXCUDJIAGDU-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds5

About methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate

methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate (PubChem CID 103113719) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
PubChem CID103113719
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CC(C)C
InChIInChI=1S/C11H19N3O2/c1-5-6-9-10(11(15)16-4)12-13-14(9)7-8(2)3/h8H,5-7H2,1-4H3
InChIKeyVTIJXCUDJIAGDU-UHFFFAOYSA-N
XLogP1.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113956
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103113440
[1-(2-methylpropyl)-5-propyltriazol-4-yl]methanol
CID 82208557
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate (CID 103113719) is methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate?
The InChIKey is VTIJXCUDJIAGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-6-9-10(11(15)16-4)12-13-14(9)7-8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate?
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).