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

C9H12N6O2S — CID 102807483

IUPAC2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1-n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C9H12N6O2S/c1-5-6(3-14(2)13-5)15-8(10)11-12-9(15)18-4-7(16)17/h3H,4H2,1-2H3,(H2,10,11)(H,16,17)
InChIKeyLTKUPCDEGJFNGJ-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.07
Rot. Bonds4

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

2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 102807483) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID102807483
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1-n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C9H12N6O2S/c1-5-6(3-14(2)13-5)15-8(10)11-12-9(15)18-4-7(16)17/h3H,4H2,1-2H3,(H2,10,11)(H,16,17)
InChIKeyLTKUPCDEGJFNGJ-UHFFFAOYSA-N
XLogP0.07
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571776
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 102807483) is 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nn(C)cc1-n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LTKUPCDEGJFNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-5-6(3-14(2)13-5)15-8(10)11-12-9(15)18-4-7(16)17/h3H,4H2,1-2H3,(H2,10,11)(H,16,17).
What are the key properties of 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 268.30 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 102807483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).