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

C12H21N3O3S — CID 113450472

IUPAC2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC(C)(C)OC
InChIInChI=1S/C12H21N3O3S/c1-5-6-9-13-14-11(19-7-10(16)17)15(9)8-12(2,3)18-4/h5-8H2,1-4H3,(H,16,17)
InChIKeyBPVWMFYJZWRXJZ-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.83
Rot. Bonds8

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

2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113450472) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113450472
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC(C)(C)OC
InChIInChI=1S/C12H21N3O3S/c1-5-6-9-13-14-11(19-7-10(16)17)15(9)8-12(2,3)18-4/h5-8H2,1-4H3,(H,16,17)
InChIKeyBPVWMFYJZWRXJZ-UHFFFAOYSA-N
XLogP1.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
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-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
2-[[4-(2-methyl-3-methylsulfanylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63958004
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419253

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113450472) is 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1CC(C)(C)OC.
What is the InChIKey of 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BPVWMFYJZWRXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-5-6-9-13-14-11(19-7-10(16)17)15(9)8-12(2,3)18-4/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113450472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).