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

C30H29BrN4O2 — CID 130427762

IUPAC7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(Br)ccc12
InChIInChI=1S/C30H29BrN4O2/c1-3-4-21-37-28-26-19-20-27(31)35(26)34-29(32-28)33-30(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(36-2)18-16-24/h5-20H,3-4,21H2,1-2H3,(H,33,34)
InChIKeyPCWDBZDUIGBVJM-UHFFFAOYSA-N
MW557.49 g/mol
LogP7.08
Rot. Bonds10

About 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 130427762) has the molecular formula C30H29BrN4O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID130427762
Molecular FormulaC30H29BrN4O2
Molecular Weight557.49 g/mol
Exact Mass556.15
IUPAC Name7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(Br)ccc12
InChIInChI=1S/C30H29BrN4O2/c1-3-4-21-37-28-26-19-20-27(31)35(26)34-29(32-28)33-30(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(36-2)18-16-24/h5-20H,3-4,21H2,1-2H3,(H,33,34)
InChIKeyPCWDBZDUIGBVJM-UHFFFAOYSA-N
XLogP7.08
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 130427762) is 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(Br)ccc12.
What is the InChIKey of 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is PCWDBZDUIGBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2/c1-3-4-21-37-28-26-19-20-27(31)35(26)34-29(32-28)33-30(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(36-2)18-16-24/h5-20H,3-4,21H2,1-2H3,(H,33,34).
What are the key properties of 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 557.49 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 130427762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).