methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate

C9H9ClN4O2S — CID 61346548

IUPACmethyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-n2nc(C)nc2C)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-4-11-5(2)14(13-4)9-12-7(10)6(17-9)8(15)16-3/h1-3H3
InChIKeyZCKJFWRFSBYCND-UHFFFAOYSA-N
MW272.72 g/mol
LogP1.78
Rot. Bonds2

About methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 61346548) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID61346548
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Namemethyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-n2nc(C)nc2C)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-4-11-5(2)14(13-4)9-12-7(10)6(17-9)8(15)16-3/h1-3H3
InChIKeyZCKJFWRFSBYCND-UHFFFAOYSA-N
XLogP1.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate (CID 61346548) is methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-n2nc(C)nc2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZCKJFWRFSBYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-4-11-5(2)14(13-4)9-12-7(10)6(17-9)8(15)16-3/h1-3H3.
What are the key properties of methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 272.72 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).