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

C10H12N4O2S2 — CID 18708229

IUPAC2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1ncn(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C10H12N4O2S2/c1-2-3-4-8-12-6-14(13-8)18-10-11-5-7(17-10)9(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNMJQMIQYJQVRQZ-UHFFFAOYSA-N
MW284.37 g/mol
LogP2.33
Rot. Bonds6

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

2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708229) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708229
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1ncn(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C10H12N4O2S2/c1-2-3-4-8-12-6-14(13-8)18-10-11-5-7(17-10)9(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyNMJQMIQYJQVRQZ-UHFFFAOYSA-N
XLogP2.33
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708229) is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is CCCCc1ncn(Sc2ncc(C(=O)O)s2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NMJQMIQYJQVRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-2-3-4-8-12-6-14(13-8)18-10-11-5-7(17-10)9(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 284.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).