ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C14H13N5O2 — CID 118711842

IUPACethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)10-7-12-13(16-9-17-19(12)8-10)18-11-3-5-15-6-4-11/h3-9H,2H2,1H3,(H,15,16,17,18)
InChIKeyXCBIDOKUYQPEQW-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.04
Rot. Bonds4

About ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 118711842) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID118711842
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Nameethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccncc3)ncnn2c1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)10-7-12-13(16-9-17-19(12)8-10)18-11-3-5-15-6-4-11/h3-9H,2H2,1H3,(H,15,16,17,18)
InChIKeyXCBIDOKUYQPEQW-UHFFFAOYSA-N
XLogP2.04
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 118711842) is ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cc2c(Nc3ccncc3)ncnn2c1.
What is the InChIKey of ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is XCBIDOKUYQPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-21-14(20)10-7-12-13(16-9-17-19(12)8-10)18-11-3-5-15-6-4-11/h3-9H,2H2,1H3,(H,15,16,17,18).
What are the key properties of ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 118711842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).