3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid

C11H11N5O3S — CID 114913565

IUPAC3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2nnns2)cc1
InChIInChI=1S/C11H11N5O3S/c17-9(18)6-3-7-1-4-8(5-2-7)12-10(19)13-11-14-15-16-20-11/h1-2,4-5H,3,6H2,(H,17,18)(H2,12,13,14,16,19)
InChIKeyKTYGALQMUHRFLT-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.59
Rot. Bonds5

About 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid

3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid (PubChem CID 114913565) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
PubChem CID114913565
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2nnns2)cc1
InChIInChI=1S/C11H11N5O3S/c17-9(18)6-3-7-1-4-8(5-2-7)12-10(19)13-11-14-15-16-20-11/h1-2,4-5H,3,6H2,(H,17,18)(H2,12,13,14,16,19)
InChIKeyKTYGALQMUHRFLT-UHFFFAOYSA-N
XLogP1.59
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid
CID 114913273
4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid
CID 114913311
3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
CID 114388822
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-(carboniodidoylamino)phenyl]propanoic acid
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3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
2-[2-(thiatriazol-5-ylcarbamoylamino)phenoxy]acetic acid
CID 114913435
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid (CID 114913565) is 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)Nc2nnns2)cc1.
What is the InChIKey of 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is KTYGALQMUHRFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c17-9(18)6-3-7-1-4-8(5-2-7)12-10(19)13-11-14-15-16-20-11/h1-2,4-5H,3,6H2,(H,17,18)(H2,12,13,14,16,19).
What are the key properties of 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid?
3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 293.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 114913565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).