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

C8H7ClN4O2S — CID 59864582

IUPACmethyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1cn(C)nn1
InChIInChI=1S/C8H7ClN4O2S/c1-13-3-4(11-12-13)5-6(7(14)15-2)16-8(9)10-5/h3H,1-2H3
InChIKeyPXMROMGGJIWENI-UHFFFAOYSA-N
MW258.69 g/mol
LogP1.38
Rot. Bonds2

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

methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate (PubChem CID 59864582) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate
PubChem CID59864582
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Namemethyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1cn(C)nn1
InChIInChI=1S/C8H7ClN4O2S/c1-13-3-4(11-12-13)5-6(7(14)15-2)16-8(9)10-5/h3H,1-2H3
InChIKeyPXMROMGGJIWENI-UHFFFAOYSA-N
XLogP1.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate (CID 59864582) is methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cl)nc1-c1cn(C)nn1.
What is the InChIKey of methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is PXMROMGGJIWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c1-13-3-4(11-12-13)5-6(7(14)15-2)16-8(9)10-5/h3H,1-2H3.
What are the key properties of methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate?
methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 258.69 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1-methyltriazol-4-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59864582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).