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

C10H15N7O2 — CID 79318323

IUPACethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ncnn1C(C)C
InChIInChI=1S/C10H15N7O2/c1-4-19-10(18)9-13-14-15-16(9)5-8-11-6-12-17(8)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyUHIPWZIHTMACML-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.07
Rot. Bonds5

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

ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79318323) has the molecular formula C10H15N7O2 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
PubChem CID79318323
Molecular FormulaC10H15N7O2
Molecular Weight265.28 g/mol
Exact Mass265.13
IUPAC Nameethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ncnn1C(C)C
InChIInChI=1S/C10H15N7O2/c1-4-19-10(18)9-13-14-15-16(9)5-8-11-6-12-17(8)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyUHIPWZIHTMACML-UHFFFAOYSA-N
XLogP0.07
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79317853
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-[(1-ethylpyrazol-4-yl)methyl]tetrazole-5-carboxylate
CID 79317933
5-propan-2-yl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazol-4-amine
CID 79543047
ethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79317940
ethyl 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]tetrazole-5-carboxylate
CID 79309593

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate (CID 79318323) is ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ncnn1C(C)C.
What is the InChIKey of ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is UHIPWZIHTMACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O2/c1-4-19-10(18)9-13-14-15-16(9)5-8-11-6-12-17(8)7(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79318323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).