N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H22N4O — CID 175951345

IUPACN-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(C(Nc2ncnn3cccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N4O/c1-31-23-16-14-22(15-17-23)26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)29-25-24-13-8-18-30(24)28-19-27-25/h2-19H,1H3,(H,27,28,29)
InChIKeyBPTWSENTKFLSBK-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.14
Rot. Bonds6

About N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 175951345) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID175951345
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC NameN-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(C(Nc2ncnn3cccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N4O/c1-31-23-16-14-22(15-17-23)26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)29-25-24-13-8-18-30(24)28-19-27-25/h2-19H,1H3,(H,27,28,29)
InChIKeyBPTWSENTKFLSBK-UHFFFAOYSA-N
XLogP5.14
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 175951345) is N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ccc(C(Nc2ncnn3cccc23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BPTWSENTKFLSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-31-23-16-14-22(15-17-23)26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)29-25-24-13-8-18-30(24)28-19-27-25/h2-19H,1H3,(H,27,28,29).
What are the key properties of N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 406.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 175951345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).