[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone

C13H9N9O — CID 118711851

IUPAC[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone
SMILESO=C(c1cc2c(Nc3ccncc3)ncnn2c1)c1nn[nH]n1
InChIInChI=1S/C13H9N9O/c23-11(13-18-20-21-19-13)8-5-10-12(15-7-16-22(10)6-8)17-9-1-3-14-4-2-9/h1-7H,(H,14,15,16,17)(H,18,19,20,21)
InChIKeyRURYSYBUSPUNOM-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.61
Rot. Bonds4

About [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone

[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone (PubChem CID 118711851) has the molecular formula C13H9N9O and a molecular weight of 307.28 g/mol. Its IUPAC name is [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone
PubChem CID118711851
Molecular FormulaC13H9N9O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone
SMILESO=C(c1cc2c(Nc3ccncc3)ncnn2c1)c1nn[nH]n1
InChIInChI=1S/C13H9N9O/c23-11(13-18-20-21-19-13)8-5-10-12(15-7-16-22(10)6-8)17-9-1-3-14-4-2-9/h1-7H,(H,14,15,16,17)(H,18,19,20,21)
InChIKeyRURYSYBUSPUNOM-UHFFFAOYSA-N
XLogP0.61
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone?
The IUPAC name of [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone (CID 118711851) is [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone.
What is the SMILES notation for [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone?
The canonical SMILES for [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone is O=C(c1cc2c(Nc3ccncc3)ncnn2c1)c1nn[nH]n1.
What is the InChIKey of [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone?
The InChIKey is RURYSYBUSPUNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N9O/c23-11(13-18-20-21-19-13)8-5-10-12(15-7-16-22(10)6-8)17-9-1-3-14-4-2-9/h1-7H,(H,14,15,16,17)(H,18,19,20,21).
What are the key properties of [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone?
[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone has a molecular weight of 307.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(2H-tetrazol-5-yl)methanone is sourced from PubChem (CID 118711851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).