(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate

C14H12N4O2S — CID 75503126

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate
SMILESCc1csc(COC(=O)c2ccccc2-n2ccnn2)n1
InChIInChI=1S/C14H12N4O2S/c1-10-9-21-13(16-10)8-20-14(19)11-4-2-3-5-12(11)18-7-6-15-17-18/h2-7,9H,8H2,1H3
InChIKeySQUVEQKAPQLCSI-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.39
Rot. Bonds4

About (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate

(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate (PubChem CID 75503126) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate
PubChem CID75503126
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate
SMILESCc1csc(COC(=O)c2ccccc2-n2ccnn2)n1
InChIInChI=1S/C14H12N4O2S/c1-10-9-21-13(16-10)8-20-14(19)11-4-2-3-5-12(11)18-7-6-15-17-18/h2-7,9H,8H2,1H3
InChIKeySQUVEQKAPQLCSI-UHFFFAOYSA-N
XLogP2.39
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate (CID 75503126) is (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate is Cc1csc(COC(=O)c2ccccc2-n2ccnn2)n1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate?
The InChIKey is SQUVEQKAPQLCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-10-9-21-13(16-10)8-20-14(19)11-4-2-3-5-12(11)18-7-6-15-17-18/h2-7,9H,8H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate?
(4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate has a molecular weight of 300.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl 2-(triazol-1-yl)benzoate is sourced from PubChem (CID 75503126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).