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

C11H19N3O2S — CID 114875273

IUPAC2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)Cc1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C11H19N3O2S/c1-4-8(3)6-9-12-13-11(14(9)5-2)17-7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHRLHJOBGOMTCAQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.06
Rot. Bonds7

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

2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114875273) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114875273
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)Cc1nnc(SCC(=O)O)n1CC
InChIInChI=1S/C11H19N3O2S/c1-4-8(3)6-9-12-13-11(14(9)5-2)17-7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHRLHJOBGOMTCAQ-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
2-[[4-ethyl-5-[ethyl(propan-2-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646012
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[[4-(2-methyl-3-methylsulfanylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63958004
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[[4-(2-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271
2-[[5-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114875273) is 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)Cc1nnc(SCC(=O)O)n1CC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HRLHJOBGOMTCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-8(3)6-9-12-13-11(14(9)5-2)17-7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 257.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114875273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).