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

C12H21N3O2S — CID 113300786

IUPAC2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(CC(C)(C)C)nnc1SCC(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-15-9(7-12(2,3)4)13-14-11(15)18-8-10(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyGTEBEMVXKXDZIB-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.45
Rot. Bonds6

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

2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300786) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300786
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(CC(C)(C)C)nnc1SCC(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-15-9(7-12(2,3)4)13-14-11(15)18-8-10(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyGTEBEMVXKXDZIB-UHFFFAOYSA-N
XLogP2.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393115
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114040691
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396881
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[4-(3-methoxy-3-oxopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293909
2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450472

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300786) is 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(CC(C)(C)C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GTEBEMVXKXDZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-6-15-9(7-12(2,3)4)13-14-11(15)18-8-10(16)17/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).