ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate

C12H17N5O3S — CID 119038216

IUPACethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
SMILESCCOC(=O)CCC(C)Sc1nnc(Cn2cncn2)o1
InChIInChI=1S/C12H17N5O3S/c1-3-19-11(18)5-4-9(2)21-12-16-15-10(20-12)6-17-8-13-7-14-17/h7-9H,3-6H2,1-2H3
InChIKeyDUZXENUPTPHYSL-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.53
Rot. Bonds8

About ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate

ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate (PubChem CID 119038216) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
PubChem CID119038216
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Nameethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
SMILESCCOC(=O)CCC(C)Sc1nnc(Cn2cncn2)o1
InChIInChI=1S/C12H17N5O3S/c1-3-19-11(18)5-4-9(2)21-12-16-15-10(20-12)6-17-8-13-7-14-17/h7-9H,3-6H2,1-2H3
InChIKeyDUZXENUPTPHYSL-UHFFFAOYSA-N
XLogP1.53
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate (CID 119038216) is ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate is CCOC(=O)CCC(C)Sc1nnc(Cn2cncn2)o1.
What is the InChIKey of ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate?
The InChIKey is DUZXENUPTPHYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-3-19-11(18)5-4-9(2)21-12-16-15-10(20-12)6-17-8-13-7-14-17/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate?
ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate has a molecular weight of 311.37 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate is sourced from PubChem (CID 119038216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).