2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

C8H7N5O3S — CID 66290806

IUPAC2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nccs2)nn1
InChIInChI=1S/C8H7N5O3S/c14-6(15)4-13-3-5(11-12-13)7(16)10-8-9-1-2-17-8/h1-3H,4H2,(H,14,15)(H,9,10,16)
InChIKeyJRSFCMZJCGYZSV-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.07
Rot. Bonds4

About 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66290806) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66290806
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nccs2)nn1
InChIInChI=1S/C8H7N5O3S/c14-6(15)4-13-3-5(11-12-13)7(16)10-8-9-1-2-17-8/h1-3H,4H2,(H,14,15)(H,9,10,16)
InChIKeyJRSFCMZJCGYZSV-UHFFFAOYSA-N
XLogP0.07
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289802
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[4-[(tert-butylamino)methyl]triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 66193039
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
1-[2-oxo-2-[2-(1,3-thiazol-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 66291007

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66290806) is 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2nccs2)nn1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is JRSFCMZJCGYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c14-6(15)4-13-3-5(11-12-13)7(16)10-8-9-1-2-17-8/h1-3H,4H2,(H,14,15)(H,9,10,16).
What are the key properties of 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 253.24 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).