N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide

C22H24BrN7O2 — CID 155967891

IUPACN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide
SMILESCOC1CC2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1
InChIInChI=1S/C22H24BrN7O2/c1-32-18-9-17-12-29(11-15-3-2-8-24-21(15)30(17)13-18)22(31)25-10-19-26-20(28-27-19)14-4-6-16(23)7-5-14/h2-8,17-18H,9-13H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyNUQIYFHBMSWWBC-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.95
Rot. Bonds4

About N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide (PubChem CID 155967891) has the molecular formula C22H24BrN7O2 and a molecular weight of 498.39 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide
PubChem CID155967891
Molecular FormulaC22H24BrN7O2
Molecular Weight498.39 g/mol
Exact Mass497.12
IUPAC NameN-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide
SMILESCOC1CC2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1
InChIInChI=1S/C22H24BrN7O2/c1-32-18-9-17-12-29(11-15-3-2-8-24-21(15)30(17)13-18)22(31)25-10-19-26-20(28-27-19)14-4-6-16(23)7-5-14/h2-8,17-18H,9-13H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyNUQIYFHBMSWWBC-UHFFFAOYSA-N
XLogP2.95
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide?
The IUPAC name of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide (CID 155967891) is N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide?
The canonical SMILES for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide is COC1CC2CN(C(=O)NCc3nc(-c4ccc(Br)cc4)n[nH]3)Cc3cccnc3N2C1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide?
The InChIKey is NUQIYFHBMSWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O2/c1-32-18-9-17-12-29(11-15-3-2-8-24-21(15)30(17)13-18)22(31)25-10-19-26-20(28-27-19)14-4-6-16(23)7-5-14/h2-8,17-18H,9-13H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide?
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide has a molecular weight of 498.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxy-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carboxamide is sourced from PubChem (CID 155967891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).