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

C10H17N3O2S — CID 79012034

IUPACethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1n[nH]c(C)n1)C(=O)OCC
InChIInChI=1S/C10H17N3O2S/c1-4-6-8(9(14)15-5-2)16-10-11-7(3)12-13-10/h8H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyOXQRVRATPOMCMS-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.94
Rot. Bonds6

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

ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate (PubChem CID 79012034) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
PubChem CID79012034
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1n[nH]c(C)n1)C(=O)OCC
InChIInChI=1S/C10H17N3O2S/c1-4-6-8(9(14)15-5-2)16-10-11-7(3)12-13-10/h8H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyOXQRVRATPOMCMS-UHFFFAOYSA-N
XLogP1.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate (CID 79012034) is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The canonical SMILES for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate is CCCC(Sc1n[nH]c(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The InChIKey is OXQRVRATPOMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-4-6-8(9(14)15-5-2)16-10-11-7(3)12-13-10/h8H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate has a molecular weight of 243.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoate is sourced from PubChem (CID 79012034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).