methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate

C10H13N5O3 — CID 103113799

IUPACmethyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ncno1
InChIInChI=1S/C10H13N5O3/c1-3-4-7-9(10(16)17-2)13-14-15(7)5-8-11-6-12-18-8/h6H,3-5H2,1-2H3
InChIKeyVBWSGMNVNLZTOU-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.45
Rot. Bonds5

About methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate

methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate (PubChem CID 103113799) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
PubChem CID103113799
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ncno1
InChIInChI=1S/C10H13N5O3/c1-3-4-7-9(10(16)17-2)13-14-15(7)5-8-11-6-12-18-8/h6H,3-5H2,1-2H3
InChIKeyVBWSGMNVNLZTOU-UHFFFAOYSA-N
XLogP0.45
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(1-methyltriazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 107052668
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
CID 103113384
methyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646255
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
methyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103113453
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103113440
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate (CID 103113799) is methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1ncno1.
What is the InChIKey of methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate?
The InChIKey is VBWSGMNVNLZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-3-4-7-9(10(16)17-2)13-14-15(7)5-8-11-6-12-18-8/h6H,3-5H2,1-2H3.
What are the key properties of methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate?
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).