methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate

C12H21N3O3 — CID 103113594

IUPACmethyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCC(C)(C)O
InChIInChI=1S/C12H21N3O3/c1-5-6-9-10(11(16)18-4)13-14-15(9)8-7-12(2,3)17/h17H,5-8H2,1-4H3
InChIKeyZXLSNZXDPVOBHI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.18
Rot. Bonds6

About methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate

methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate (PubChem CID 103113594) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
PubChem CID103113594
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CCC(C)(C)O
InChIInChI=1S/C12H21N3O3/c1-5-6-9-10(11(16)18-4)13-14-15(9)8-7-12(2,3)17/h17H,5-8H2,1-4H3
InChIKeyZXLSNZXDPVOBHI-UHFFFAOYSA-N
XLogP1.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-methoxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113980
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 5-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylate
CID 103113838
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
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-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113956
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate (CID 103113594) is methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CCC(C)(C)O.
What is the InChIKey of methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
The InChIKey is ZXLSNZXDPVOBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-6-9-10(11(16)18-4)13-14-15(9)8-7-12(2,3)17/h17H,5-8H2,1-4H3.
What are the key properties of methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate?
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).