1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid

C14H12N4O2S — CID 44632976

IUPAC1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C14H12N4O2S/c1-9-12(13(19)20)16-17-18(9)14-15-8-11(21-14)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyGHJWKFGYTJTXHY-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.32
Rot. Bonds4

About 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid

1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 44632976) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID44632976
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C14H12N4O2S/c1-9-12(13(19)20)16-17-18(9)14-15-8-11(21-14)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyGHJWKFGYTJTXHY-UHFFFAOYSA-N
XLogP2.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid (CID 44632976) is 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ncc(Cc2ccccc2)s1.
What is the InChIKey of 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is GHJWKFGYTJTXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-12(13(19)20)16-17-18(9)14-15-8-11(21-14)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,19,20).
What are the key properties of 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid?
1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 44632976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).