ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

C19H20N8O2 — CID 118009070

IUPACethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c12
InChIInChI=1S/C19H20N8O2/c1-4-29-19(28)15-8-9-26-16(15)18(20-11-21-26)22-14-7-5-6-13(10-14)17-23-25-27(24-17)12(2)3/h5-12H,4H2,1-3H3,(H,20,21,22)
InChIKeyIWZWNCXTQRAMQC-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.88
Rot. Bonds6

About ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (PubChem CID 118009070) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
PubChem CID118009070
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nameethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c12
InChIInChI=1S/C19H20N8O2/c1-4-29-19(28)15-8-9-26-16(15)18(20-11-21-26)22-14-7-5-6-13(10-14)17-23-25-27(24-17)12(2)3/h5-12H,4H2,1-3H3,(H,20,21,22)
InChIKeyIWZWNCXTQRAMQC-UHFFFAOYSA-N
XLogP2.88
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (CID 118009070) is ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is CCOC(=O)c1ccn2ncnc(Nc3cccc(-c4nnn(C(C)C)n4)c3)c12.
What is the InChIKey of ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The InChIKey is IWZWNCXTQRAMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-4-29-19(28)15-8-9-26-16(15)18(20-11-21-26)22-14-7-5-6-13(10-14)17-23-25-27(24-17)12(2)3/h5-12H,4H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 118009070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).