2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H44N4 — CID 167057779

IUPAC2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESc1cc2c(NCCC3CCCCCCCC3)nc(C3CCCCCCCCC3)nn2c1
InChIInChI=1S/C27H44N4/c1-2-8-12-17-24(18-13-9-3-1)26-29-27(25-19-14-22-31(25)30-26)28-21-20-23-15-10-6-4-5-7-11-16-23/h14,19,22-24H,1-13,15-18,20-21H2,(H,28,29,30)
InChIKeyRVGTUNWYHFRJFN-UHFFFAOYSA-N
MW424.68 g/mol
LogP7.89
Rot. Bonds5

About 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167057779) has the molecular formula C27H44N4 and a molecular weight of 424.68 g/mol. Its IUPAC name is 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID167057779
Molecular FormulaC27H44N4
Molecular Weight424.68 g/mol
Exact Mass424.36
IUPAC Name2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESc1cc2c(NCCC3CCCCCCCC3)nc(C3CCCCCCCCC3)nn2c1
InChIInChI=1S/C27H44N4/c1-2-8-12-17-24(18-13-9-3-1)26-29-27(25-19-14-22-31(25)30-26)28-21-20-23-15-10-6-4-5-7-11-16-23/h14,19,22-24H,1-13,15-18,20-21H2,(H,28,29,30)
InChIKeyRVGTUNWYHFRJFN-UHFFFAOYSA-N
XLogP7.89
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 167057779) is 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is c1cc2c(NCCC3CCCCCCCC3)nc(C3CCCCCCCCC3)nn2c1.
What is the InChIKey of 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RVGTUNWYHFRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4/c1-2-8-12-17-24(18-13-9-3-1)26-29-27(25-19-14-22-31(25)30-26)28-21-20-23-15-10-6-4-5-7-11-16-23/h14,19,22-24H,1-13,15-18,20-21H2,(H,28,29,30).
What are the key properties of 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 424.68 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclodecyl-N-(2-cyclononylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).