methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate

C8H9N5O3 — CID 78925170

IUPACmethyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2noc(C)n2)n1
InChIInChI=1S/C8H9N5O3/c1-5-10-6(12-16-5)3-13-4-9-7(11-13)8(14)15-2/h4H,3H2,1-2H3
InChIKeyPDWSEROLTDXMFD-UHFFFAOYSA-N
MW223.19 g/mol
LogP-0.20
Rot. Bonds3

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

methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925170) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925170
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Namemethyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2noc(C)n2)n1
InChIInChI=1S/C8H9N5O3/c1-5-10-6(12-16-5)3-13-4-9-7(11-13)8(14)15-2/h4H,3H2,1-2H3
InChIKeyPDWSEROLTDXMFD-UHFFFAOYSA-N
XLogP-0.20
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 118762857
1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine
CID 129608891
3-Methyl-5-(1-propan-2-yl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 58336917
3-Methyl-5-(2-propan-2-yl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 58337079
3-Methyl-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 89881890
3-Methyl-5-(2-methyl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 89881891
Ethane;3-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 143899654
2-[3-(5-Methyl-1,2,4-oxadiazol-3-yl)-1,2,4-triazol-1-yl]acetic acid
CID 150074262
Methyl 1-propan-2-yl-1,2,4-triazole-3-carboxylate;1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 157919567
[3-(5-Methyl-1,2,4-oxadiazol-3-yl)-1,2,4-triazol-1-yl] acetate
CID 175067339
(3-Methyl-1,2,4-oxadiazol-5-yl)methyl 2-(tetrazol-1-yl)acetate
CID 24648281

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925170) is methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2noc(C)n2)n1.
What is the InChIKey of methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PDWSEROLTDXMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-5-10-6(12-16-5)3-13-4-9-7(11-13)8(14)15-2/h4H,3H2,1-2H3.
What are the key properties of methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 223.19 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).