5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

C9H13N5O — CID 56794280

IUPAC5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1nc(Cn2cncn2)no1
InChIInChI=1S/C9H13N5O/c1-2-3-4-9-12-8(13-15-9)5-14-7-10-6-11-14/h6-7H,2-5H2,1H3
InChIKeyHYVULQMYOQFPOX-UHFFFAOYSA-N
MW207.24 g/mol
LogP1.05
Rot. Bonds5

About 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 56794280) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID56794280
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1nc(Cn2cncn2)no1
InChIInChI=1S/C9H13N5O/c1-2-3-4-9-12-8(13-15-9)5-14-7-10-6-11-14/h6-7H,2-5H2,1H3
InChIKeyHYVULQMYOQFPOX-UHFFFAOYSA-N
XLogP1.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Propyl-3-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53570785
5-(2-Methylpropyl)-3-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53575265
5-Propan-2-yl-3-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53577865
5-Tert-butyl-3-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53585732
5-Cyclopropyl-3-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53587575
5-Propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53592719
5-Tert-butyl-3-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53603313
5-Cyclopropyl-3-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53612275
5-Methyl-3-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53618552
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-amine
CID 56803216
1-[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 72123768
1-[2-(5-Ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72123803

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 56794280) is 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is CCCCc1nc(Cn2cncn2)no1.
What is the InChIKey of 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is HYVULQMYOQFPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-2-3-4-9-12-8(13-15-9)5-14-7-10-6-11-14/h6-7H,2-5H2,1H3.
What are the key properties of 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 207.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56794280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).