ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate

C16H13N3O3S — CID 6411671

IUPACethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccs2)nc1Oc1ccccc1
InChIInChI=1S/C16H13N3O3S/c1-2-21-16(20)13-15(22-11-7-4-3-5-8-11)17-14(19-18-13)12-9-6-10-23-12/h3-10H,2H2,1H3
InChIKeyDUBVUVJAXZEKPV-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.57
Rot. Bonds5

About ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate

ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate (PubChem CID 6411671) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
PubChem CID6411671
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Nameethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccs2)nc1Oc1ccccc1
InChIInChI=1S/C16H13N3O3S/c1-2-21-16(20)13-15(22-11-7-4-3-5-8-11)17-14(19-18-13)12-9-6-10-23-12/h3-10H,2H2,1H3
InChIKeyDUBVUVJAXZEKPV-UHFFFAOYSA-N
XLogP3.57
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate (CID 6411671) is ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cccs2)nc1Oc1ccccc1.
What is the InChIKey of ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate?
The InChIKey is DUBVUVJAXZEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-2-21-16(20)13-15(22-11-7-4-3-5-8-11)17-14(19-18-13)12-9-6-10-23-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate?
ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 6411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).