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

C9H9ClN4O2S2 — CID 63402435

IUPACmethyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(C)n2C)nc1Cl
InChIInChI=1S/C9H9ClN4O2S2/c1-4-12-13-8(14(4)2)18-9-11-6(10)5(17-9)7(15)16-3/h1-3H3
InChIKeyGVBUCBDSEDOEAR-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.17
Rot. Bonds3

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

methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate (PubChem CID 63402435) has the molecular formula C9H9ClN4O2S2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
PubChem CID63402435
Molecular FormulaC9H9ClN4O2S2
Molecular Weight304.78 g/mol
Exact Mass303.99
IUPAC Namemethyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(C)n2C)nc1Cl
InChIInChI=1S/C9H9ClN4O2S2/c1-4-12-13-8(14(4)2)18-9-11-6(10)5(17-9)7(15)16-3/h1-3H3
InChIKeyGVBUCBDSEDOEAR-UHFFFAOYSA-N
XLogP2.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate (CID 63402435) is methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2nnc(C)n2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The InChIKey is GVBUCBDSEDOEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S2/c1-4-12-13-8(14(4)2)18-9-11-6(10)5(17-9)7(15)16-3/h1-3H3.
What are the key properties of methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63402435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).