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

C11H12N4O2S — CID 59179725

IUPAC2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cn(CC3CC3)nn2)sc1C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-6-9(11(16)17)18-10(12-6)8-5-15(14-13-8)4-7-2-3-7/h5,7H,2-4H2,1H3,(H,16,17)
InChIKeyKZKLAPCCODQQHZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.82
Rot. Bonds4

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

2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59179725) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59179725
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cn(CC3CC3)nn2)sc1C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-6-9(11(16)17)18-10(12-6)8-5-15(14-13-8)4-7-2-3-7/h5,7H,2-4H2,1H3,(H,16,17)
InChIKeyKZKLAPCCODQQHZ-UHFFFAOYSA-N
XLogP1.82
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[1-(2-cyclopropylethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 59179681
4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161075
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55902672
2-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112670116
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
4-methyl-2-[1-(2-phenylethyl)pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
CID 123346434
2-(4-ethylcyclohexyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65394954
2-[3-(cyclopentylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58031441
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832
1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
CID 165440494
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59179725) is 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cn(CC3CC3)nn2)sc1C(=O)O.
What is the InChIKey of 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KZKLAPCCODQQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-9(11(16)17)18-10(12-6)8-5-15(14-13-8)4-7-2-3-7/h5,7H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59179725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).