1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid

C11H8N4O2S — CID 114003282

IUPAC1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc2ncsc2c1
InChIInChI=1S/C11H8N4O2S/c1-6-10(11(16)17)13-14-15(6)7-2-3-8-9(4-7)18-5-12-8/h2-5H,1H3,(H,16,17)
InChIKeyKBHJKHKZAMKSIP-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.88
Rot. Bonds2

About 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid

1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 114003282) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID114003282
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc2ncsc2c1
InChIInChI=1S/C11H8N4O2S/c1-6-10(11(16)17)13-14-15(6)7-2-3-8-9(4-7)18-5-12-8/h2-5H,1H3,(H,16,17)
InChIKeyKBHJKHKZAMKSIP-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid
CID 107806439
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
5-methyl-1-pyrimidin-5-yltriazole-4-carboxylic acid
CID 107588961
2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
CID 114003301
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107800028
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
CID 107806544

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid (CID 114003282) is 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is KBHJKHKZAMKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-6-10(11(16)17)13-14-15(6)7-2-3-8-9(4-7)18-5-12-8/h2-5H,1H3,(H,16,17).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid?
1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 260.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 114003282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).