2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H21N3O3S — CID 102908249

IUPAC2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)C(Cn1c(SCC(=O)O)n[nH]c1=O)C(C)C
InChIInChI=1S/C12H21N3O3S/c1-7(2)9(8(3)4)5-15-11(18)13-14-12(15)19-6-10(16)17/h7-9H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyCOBMCVMPWXBNFZ-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.68
Rot. Bonds7

About 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 102908249) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID102908249
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)C(Cn1c(SCC(=O)O)n[nH]c1=O)C(C)C
InChIInChI=1S/C12H21N3O3S/c1-7(2)9(8(3)4)5-15-11(18)13-14-12(15)19-6-10(16)17/h7-9H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyCOBMCVMPWXBNFZ-UHFFFAOYSA-N
XLogP1.68
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-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-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114169829
2-[[4-[3-(butan-2-ylamino)-3-oxopropyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896005
2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63829253
2-[[4-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114125661
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481
2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113328129
2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896008
2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896185
2-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896373

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 102908249) is 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)C(Cn1c(SCC(=O)O)n[nH]c1=O)C(C)C.
What is the InChIKey of 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is COBMCVMPWXBNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-7(2)9(8(3)4)5-15-11(18)13-14-12(15)19-6-10(16)17/h7-9H,5-6H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 102908249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).