2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H19N3O2S — CID 115392567

IUPAC2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C(C)C(C)C
InChIInChI=1S/C11H19N3O2S/c1-5-14-10(8(4)7(2)3)12-13-11(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyYUOUDCVGFSAQAF-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.23
Rot. Bonds6

About 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392567) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392567
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C(C)C(C)C
InChIInChI=1S/C11H19N3O2S/c1-5-14-10(8(4)7(2)3)12-13-11(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyYUOUDCVGFSAQAF-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415
2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263728
2-[[4-ethyl-5-[ethyl(propan-2-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646012
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392567) is 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1C(C)C(C)C.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YUOUDCVGFSAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-5-14-10(8(4)7(2)3)12-13-11(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 257.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).