1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid

C12H16N4O2S — CID 103115410

IUPAC1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1sc(C)nc1C
InChIInChI=1S/C12H16N4O2S/c1-4-5-6-16-10(9(12(17)18)14-15-16)11-7(2)13-8(3)19-11/h4-6H2,1-3H3,(H,17,18)
InChIKeyKTLLWHOVHGGSIO-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.52
Rot. Bonds5

About 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid

1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid (PubChem CID 103115410) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
PubChem CID103115410
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1-c1sc(C)nc1C
InChIInChI=1S/C12H16N4O2S/c1-4-5-6-16-10(9(12(17)18)14-15-16)11-7(2)13-8(3)19-11/h4-6H2,1-3H3,(H,17,18)
InChIKeyKTLLWHOVHGGSIO-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
CID 103115359
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid (CID 103115410) is 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1-c1sc(C)nc1C.
What is the InChIKey of 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The InChIKey is KTLLWHOVHGGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-5-6-16-10(9(12(17)18)14-15-16)11-7(2)13-8(3)19-11/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).