methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate

C9H10ClN5O2S2 — CID 133443665

IUPACmethyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCc1nnc(Sc2nc(Cl)c(C(=O)OC)s2)n1N
InChIInChI=1S/C9H10ClN5O2S2/c1-3-4-13-14-8(15(4)11)19-9-12-6(10)5(18-9)7(16)17-2/h3,11H2,1-2H3
InChIKeyLXGPZNDAIUESAS-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.60
Rot. Bonds4

About methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133443665) has the molecular formula C9H10ClN5O2S2 and a molecular weight of 319.80 g/mol. Its IUPAC name is methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133443665
Molecular FormulaC9H10ClN5O2S2
Molecular Weight319.80 g/mol
Exact Mass319.00
IUPAC Namemethyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCCc1nnc(Sc2nc(Cl)c(C(=O)OC)s2)n1N
InChIInChI=1S/C9H10ClN5O2S2/c1-3-4-13-14-8(15(4)11)19-9-12-6(10)5(18-9)7(16)17-2/h3,11H2,1-2H3
InChIKeyLXGPZNDAIUESAS-UHFFFAOYSA-N
XLogP1.60
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate (CID 133443665) is methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate is CCc1nnc(Sc2nc(Cl)c(C(=O)OC)s2)n1N.
What is the InChIKey of methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is LXGPZNDAIUESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2S2/c1-3-4-13-14-8(15(4)11)19-9-12-6(10)5(18-9)7(16)17-2/h3,11H2,1-2H3.
What are the key properties of methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 319.80 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133443665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).