2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H19N3O2S — CID 83143330

IUPAC2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cn1cnnc1SCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19N3O2S/c1-8(11(2,3)4)5-14-7-12-13-10(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyQBCHYFBUZNCGEJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.14
Rot. Bonds5

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

2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83143330) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83143330
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cn1cnnc1SCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19N3O2S/c1-8(11(2,3)4)5-14-7-12-13-10(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyQBCHYFBUZNCGEJ-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431318
2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43552920
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393105
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83143330) is 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(Cn1cnnc1SCC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QBCHYFBUZNCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(11(2,3)4)5-14-7-12-13-10(14)17-6-9(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 257.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83143330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).