[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 146480788

IUPAC[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cc(C(=O)N2C3CCCC2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cc(-n2cnnc2)c1
InChIInChI=1S/C26H23F3N6O/c1-14-6-16(8-18(7-14)34-12-30-31-13-34)26(36)35-17-4-3-5-22(35)24-19(11-17)25(33(2)32-24)15-9-20(27)23(29)21(28)10-15/h6-10,12-13,17,22H,3-5,11H2,1-2H3
InChIKeyWTSORWQDHNYVTP-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.69
Rot. Bonds3

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

[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 146480788) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480788
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1cc(C(=O)N2C3CCCC2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cc(-n2cnnc2)c1
InChIInChI=1S/C26H23F3N6O/c1-14-6-16(8-18(7-14)34-12-30-31-13-34)26(36)35-17-4-3-5-22(35)24-19(11-17)25(33(2)32-24)15-9-20(27)23(29)21(28)10-15/h6-10,12-13,17,22H,3-5,11H2,1-2H3
InChIKeyWTSORWQDHNYVTP-UHFFFAOYSA-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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Related Compounds

[3-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454976
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone
CID 170125747
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 146454903
(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 159467122
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 153470505
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-pyrazolo[1,5-a]pyridin-5-ylmethanone
CID 146480432
(2,7-dimethylimidazo[1,2-b]pyridazin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454964
(5-methylpyrazolo[1,5-a]pyridin-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 146480254
(3-chloro-5-fluoro-4-pyridinyl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480270
(7-methylpyrazolo[1,5-a]pyrimidin-6-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 146480515
(5-methoxy-4-methyl-3-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454958
(5-methylimidazo[1,2-a]pyridin-6-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454786

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480788) is [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1cc(C(=O)N2C3CCCC2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cc(-n2cnnc2)c1.
What is the InChIKey of [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 WTSORWQDHNYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-14-6-16(8-18(7-14)34-12-30-31-13-34)26(36)35-17-4-3-5-22(35)24-19(11-17)25(33(2)32-24)15-9-20(27)23(29)21(28)10-15/h6-10,12-13,17,22H,3-5,11H2,1-2H3.
What are the key properties of [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 [3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[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 146480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).