[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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

C26H23F3N6O — CID 146479558

IUPAC[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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
SMILESCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cccc1-n1cnnc1
InChIInChI=1S/C26H23F3N6O/c1-14-17(6-4-7-21(14)34-12-30-31-13-34)26(36)35-16-5-3-8-22(35)24-18(11-16)25(33(2)32-24)15-9-19(27)23(29)20(28)10-15/h4,6-7,9-10,12-13,16,22H,3,5,8,11H2,1-2H3/t16-,22+/m0/s1
InChIKeySRIIFYZRDYSJHX-KSFYIVLOSA-N
MW492.51 g/mol
LogP4.69
Rot. Bonds3

About [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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

[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 146479558) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 CID146479558
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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
SMILESCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cccc1-n1cnnc1
InChIInChI=1S/C26H23F3N6O/c1-14-17(6-4-7-21(14)34-12-30-31-13-34)26(36)35-16-5-3-8-22(35)24-18(11-16)25(33(2)32-24)15-9-19(27)23(29)20(28)10-15/h4,6-7,9-10,12-13,16,22H,3,5,8,11H2,1-2H3/t16-,22+/m0/s1
InChIKeySRIIFYZRDYSJHX-KSFYIVLOSA-N
XLogP4.69
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 146479558) is [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 Cc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cccc1-n1cnnc1.
What is the InChIKey of [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 SRIIFYZRDYSJHX-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-14-17(6-4-7-21(14)34-12-30-31-13-34)26(36)35-16-5-3-8-22(35)24-18(11-16)25(33(2)32-24)15-9-19(27)23(29)20(28)10-15/h4,6-7,9-10,12-13,16,22H,3,5,8,11H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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?
[2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 492.51 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(1,2,4-triazol-4-yl)phenyl]-[(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 146479558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).