[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C26H23F3N6O2 — CID 152998863

IUPAC[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1cccc(-n2cnc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)n2)c1
InChIInChI=1S/C26H23F3N6O2/c1-33-24(14-9-19(27)22(29)20(28)10-14)18-12-16-6-4-8-21(23(18)31-33)35(16)26(36)25-30-13-34(32-25)15-5-3-7-17(11-15)37-2/h3,5,7,9-11,13,16,21H,4,6,8,12H2,1-2H3/t16-,21+/m0/s1
InChIKeyUXTNOTGXPQVVON-HRAATJIYSA-N
MW508.50 g/mol
LogP4.39
Rot. Bonds4

About [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 152998863) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID152998863
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1cccc(-n2cnc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)n2)c1
InChIInChI=1S/C26H23F3N6O2/c1-33-24(14-9-19(27)22(29)20(28)10-14)18-12-16-6-4-8-21(23(18)31-33)35(16)26(36)25-30-13-34(32-25)15-5-3-7-17(11-15)37-2/h3,5,7,9-11,13,16,21H,4,6,8,12H2,1-2H3/t16-,21+/m0/s1
InChIKeyUXTNOTGXPQVVON-HRAATJIYSA-N
XLogP4.39
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 152998863) is [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is COc1cccc(-n2cnc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)n2)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is UXTNOTGXPQVVON-HRAATJIYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-33-24(14-9-19(27)22(29)20(28)10-14)18-12-16-6-4-8-21(23(18)31-33)35(16)26(36)25-30-13-34(32-25)15-5-3-7-17(11-15)37-2/h3,5,7,9-11,13,16,21H,4,6,8,12H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 508.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 152998863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).