ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate

C10H14N6O3 — CID 79317468

IUPACethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3
InChIKeyPKGOGFKYOZUIPJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.40
Rot. Bonds5

About ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate

ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79317468) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
PubChem CID79317468
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Nameethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3
InChIKeyPKGOGFKYOZUIPJ-UHFFFAOYSA-N
XLogP0.40
TPSA108.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 72017912
3-[(1R)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 125420399
3-[(1S)-1-(2-methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 125420400
3-[1-(2-Methylpropoxy)ethyl]-5-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 126816993
Methyl 2-[5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]tetrazol-1-yl]acetate
CID 65950187
5-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71859149
5-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
CID 71985330
Methyl 1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 72017935
1-[[3-[1-(2-Methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,2,4-triazole-3-carbonitrile
CID 72114132
N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide
CID 72875505
Methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925170
Methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925172

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate (CID 79317468) is ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1noc(C(C)C)n1.
What is the InChIKey of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is PKGOGFKYOZUIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-4-18-10(17)8-12-14-15-16(8)5-7-11-9(6(2)3)19-13-7/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).