2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

C8H8N4O2S2 — CID 18707653

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nnc(Sc2ncc(C(=O)O)s2)n1C
InChIInChI=1S/C8H8N4O2S2/c1-4-10-11-7(12(4)2)16-8-9-3-5(15-8)6(13)14/h3H,1-2H3,(H,13,14)
InChIKeyMBGBQYJRKVRDTB-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.43
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18707653) has the molecular formula C8H8N4O2S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18707653
Molecular FormulaC8H8N4O2S2
Molecular Weight256.31 g/mol
Exact Mass256.01
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nnc(Sc2ncc(C(=O)O)s2)n1C
InChIInChI=1S/C8H8N4O2S2/c1-4-10-11-7(12(4)2)16-8-9-3-5(15-8)6(13)14/h3H,1-2H3,(H,13,14)
InChIKeyMBGBQYJRKVRDTB-UHFFFAOYSA-N
XLogP1.43
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(4H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 61280271
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazole-5-carboxylic acid
CID 64578111
2-[1-[3-(Dimethylamino)propyl]tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707520
2-(1-Methyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707580
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707608
2-[1-(Carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707613
2-(1-Butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707759
2-(2-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707839
2-(1-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708071
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708141
2-[(3-Butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708229
2-(2-Propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708342

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18707653) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is Cc1nnc(Sc2ncc(C(=O)O)s2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MBGBQYJRKVRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S2/c1-4-10-11-7(12(4)2)16-8-9-3-5(15-8)6(13)14/h3H,1-2H3,(H,13,14).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).