ethane;methyl 2-(4-butyltriazol-1-yl)acetate

C11H21N3O2 — CID 164877743

IUPACethane;methyl 2-(4-butyltriazol-1-yl)acetate
SMILESCC.CCCCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C9H15N3O2.C2H6/c1-3-4-5-8-6-12(11-10-8)7-9(13)14-2;1-2/h6H,3-5,7H2,1-2H3;1-2H3
InChIKeyGXPIEYNUFFKUBO-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.82
Rot. Bonds5

About ethane;methyl 2-(4-butyltriazol-1-yl)acetate

ethane;methyl 2-(4-butyltriazol-1-yl)acetate (PubChem CID 164877743) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is ethane;methyl 2-(4-butyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethane;methyl 2-(4-butyltriazol-1-yl)acetate
PubChem CID164877743
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nameethane;methyl 2-(4-butyltriazol-1-yl)acetate
SMILESCC.CCCCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C9H15N3O2.C2H6/c1-3-4-5-8-6-12(11-10-8)7-9(13)14-2;1-2/h6H,3-5,7H2,1-2H3;1-2H3
InChIKeyGXPIEYNUFFKUBO-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate
CID 118316828
methyl 2-(4-tributylstannyltriazol-1-yl)acetate
CID 86711730
methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate
CID 138013222
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
CID 71912599
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-butyltriazol-1-yl)acetate?
The IUPAC name of ethane;methyl 2-(4-butyltriazol-1-yl)acetate (CID 164877743) is ethane;methyl 2-(4-butyltriazol-1-yl)acetate.
What is the SMILES notation for ethane;methyl 2-(4-butyltriazol-1-yl)acetate?
The canonical SMILES for ethane;methyl 2-(4-butyltriazol-1-yl)acetate is CC.CCCCc1cn(CC(=O)OC)nn1.
What is the InChIKey of ethane;methyl 2-(4-butyltriazol-1-yl)acetate?
The InChIKey is GXPIEYNUFFKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2.C2H6/c1-3-4-5-8-6-12(11-10-8)7-9(13)14-2;1-2/h6H,3-5,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(4-butyltriazol-1-yl)acetate?
ethane;methyl 2-(4-butyltriazol-1-yl)acetate has a molecular weight of 227.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-butyltriazol-1-yl)acetate is sourced from PubChem (CID 164877743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).