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

C25H21ClF2N6O — CID 153470506

IUPAC[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)CC1CCCC2N1C(=O)c1ccccc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C25H21ClF2N6O/c1-33-22(13-9-14(27)11-15(28)10-13)19-12-16-5-4-8-20(21(19)32-33)34(16)24(35)18-7-3-2-6-17(18)23-29-25(26)31-30-23/h2-3,6-7,9-11,16,20H,4-5,8,12H2,1H3,(H,29,30,31)
InChIKeyIBICNCNPGNRPLE-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.10
Rot. Bonds3

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

[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 153470506) has the molecular formula C25H21ClF2N6O and a molecular weight of 494.93 g/mol. Its IUPAC name is [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID153470506
Molecular FormulaC25H21ClF2N6O
Molecular Weight494.93 g/mol
Exact Mass494.14
IUPAC Name[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)CC1CCCC2N1C(=O)c1ccccc1-c1n[nH]c(Cl)n1
InChIInChI=1S/C25H21ClF2N6O/c1-33-22(13-9-14(27)11-15(28)10-13)19-12-16-5-4-8-20(21(19)32-33)34(16)24(35)18-7-3-2-6-17(18)23-29-25(26)31-30-23/h2-3,6-7,9-11,16,20H,4-5,8,12H2,1H3,(H,29,30,31)
InChIKeyIBICNCNPGNRPLE-UHFFFAOYSA-N
XLogP5.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Related Compounds

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone
CID 160798606
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 146455172
(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455206
[3-methyl-2-(triazol-2-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 146480391
(7-methyl-1H-indazol-5-yl)-(4-methyl-5-phenyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
CID 153470488
[(1S,8R)-5-(3,5-dichlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 146454777
(2-fluoro-4-methoxyphenyl)-[(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 146454942
[4-fluoro-2-(triazol-2-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 146480438
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone
CID 153470674
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 153470506) is [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)CC1CCCC2N1C(=O)c1ccccc1-c1n[nH]c(Cl)n1.
What is the InChIKey of [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is IBICNCNPGNRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O/c1-33-22(13-9-14(27)11-15(28)10-13)19-12-16-5-4-8-20(21(19)32-33)34(16)24(35)18-7-3-2-6-17(18)23-29-25(26)31-30-23/h2-3,6-7,9-11,16,20H,4-5,8,12H2,1H3,(H,29,30,31).
What are the key properties of [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 494.93 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 153470506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).