methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate

C12H19N7O2 — CID 71912599

IUPACmethyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCn2nnnc2C(C)(C)C)nn1
InChIInChI=1S/C12H19N7O2/c1-12(2,3)11-14-15-17-19(11)6-5-9-7-18(16-13-9)8-10(20)21-4/h7H,5-6,8H2,1-4H3
InChIKeySNOZXBXXVCJTGV-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.02
Rot. Bonds5

About methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate

methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate (PubChem CID 71912599) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
PubChem CID71912599
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCn2nnnc2C(C)(C)C)nn1
InChIInChI=1S/C12H19N7O2/c1-12(2,3)11-14-15-17-19(11)6-5-9-7-18(16-13-9)8-10(20)21-4/h7H,5-6,8H2,1-4H3
InChIKeySNOZXBXXVCJTGV-UHFFFAOYSA-N
XLogP-0.02
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
methyl 2-(4-methylsulfanyltriazol-1-yl)acetate
CID 168968931
methyl 2-[4-[3-[(4-chlorobenzoyl)amino]propyl]triazol-1-yl]acetate
CID 138013222
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(2-aminoethyl)triazol-1-yl]-N-tert-butylacetamide
CID 116642329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate (CID 71912599) is methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CCn2nnnc2C(C)(C)C)nn1.
What is the InChIKey of methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate?
The InChIKey is SNOZXBXXVCJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-12(2,3)11-14-15-17-19(11)6-5-9-7-18(16-13-9)8-10(20)21-4/h7H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate?
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate has a molecular weight of 293.33 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate is sourced from PubChem (CID 71912599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).