2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid

C9H8F3N5O2S — CID 107304413

IUPAC2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCn1cc(C(Nc2nc(C(F)(F)F)ns2)C(=O)O)cn1
InChIInChI=1S/C9H8F3N5O2S/c1-17-3-4(2-13-17)5(6(18)19)14-8-15-7(16-20-8)9(10,11)12/h2-3,5H,1H3,(H,18,19)(H,14,15,16)
InChIKeySJFDVMOREPLZOP-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.53
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid

2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (PubChem CID 107304413) has the molecular formula C9H8F3N5O2S and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
PubChem CID107304413
Molecular FormulaC9H8F3N5O2S
Molecular Weight307.26 g/mol
Exact Mass307.04
IUPAC Name2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
SMILESCn1cc(C(Nc2nc(C(F)(F)F)ns2)C(=O)O)cn1
InChIInChI=1S/C9H8F3N5O2S/c1-17-3-4(2-13-17)5(6(18)19)14-8-15-7(16-20-8)9(10,11)12/h2-3,5H,1H3,(H,18,19)(H,14,15,16)
InChIKeySJFDVMOREPLZOP-UHFFFAOYSA-N
XLogP1.53
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid with MolForge

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-(difluoromethylsulfonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288368
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288462
2-(1-methylpyrazol-4-yl)-2-(1,2,5-thiadiazole-3-carbonylamino)acetic acid
CID 115288107
2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
CID 115288537
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[(6-cyano-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279573

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid (CID 107304413) is 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is Cn1cc(C(Nc2nc(C(F)(F)F)ns2)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
The InChIKey is SJFDVMOREPLZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2S/c1-17-3-4(2-13-17)5(6(18)19)14-8-15-7(16-20-8)9(10,11)12/h2-3,5H,1H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid?
2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid has a molecular weight of 307.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid is sourced from PubChem (CID 107304413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).