methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate

C11H10N6O2S — CID 8812028

IUPACmethyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N/C=C(\C#N)c2nc(C)cs2)n[nH]1
InChIInChI=1S/C11H10N6O2S/c1-6-5-20-9(14-6)7(3-12)4-13-11-15-8(16-17-11)10(18)19-2/h4-5H,1-2H3,(H2,13,15,16,17)/b7-4+
InChIKeyRDJYPMJXDKBPCV-QPJJXVBHSA-N
MW290.31 g/mol
LogP1.33
Rot. Bonds4

About methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 8812028) has the molecular formula C11H10N6O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID8812028
Molecular FormulaC11H10N6O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Namemethyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N/C=C(\C#N)c2nc(C)cs2)n[nH]1
InChIInChI=1S/C11H10N6O2S/c1-6-5-20-9(14-6)7(3-12)4-13-11-15-8(16-17-11)10(18)19-2/h4-5H,1-2H3,(H2,13,15,16,17)/b7-4+
InChIKeyRDJYPMJXDKBPCV-QPJJXVBHSA-N
XLogP1.33
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate (CID 8812028) is methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(N/C=C(\C#N)c2nc(C)cs2)n[nH]1.
What is the InChIKey of methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is RDJYPMJXDKBPCV-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10N6O2S/c1-6-5-20-9(14-6)7(3-12)4-13-11-15-8(16-17-11)10(18)19-2/h4-5H,1-2H3,(H2,13,15,16,17)/b7-4+.
What are the key properties of methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 8812028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).