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

C25H22Cl2N6O — CID 146455070

IUPAC[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C25H22Cl2N6O/c1-31-24(15-4-2-5-16(26)10-15)20-12-18-6-3-7-22(23(20)30-31)33(18)25(34)19-11-17(8-9-21(19)27)32-13-28-29-14-32/h2,4-5,8-11,13-14,18,22H,3,6-7,12H2,1H3/t18-,22+/m1/s1
InChIKeyXWDGISPRYNTBPG-GCJKJVERSA-N
MW493.40 g/mol
LogP5.27
Rot. Bonds3

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

[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 146455070) has the molecular formula C25H22Cl2N6O and a molecular weight of 493.40 g/mol. Its IUPAC name is [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID146455070
Molecular FormulaC25H22Cl2N6O
Molecular Weight493.40 g/mol
Exact Mass492.12
IUPAC Name[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C25H22Cl2N6O/c1-31-24(15-4-2-5-16(26)10-15)20-12-18-6-3-7-22(23(20)30-31)33(18)25(34)19-11-17(8-9-21(19)27)32-13-28-29-14-32/h2,4-5,8-11,13-14,18,22H,3,6-7,12H2,1H3/t18-,22+/m1/s1
InChIKeyXWDGISPRYNTBPG-GCJKJVERSA-N
XLogP5.27
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazol-3-yl)(4-phenylpiperazin-1-yl)methanone
CID 46231015
(4-((1H-1,2,4-Triazol-1-yl)methyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-1H-pyrazol-3-yl)(4-methylpiperazin-1-yl)methanone
CID 46231020
4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 46231207
(2,3-dichlorophenyl)-[3-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598923
(2,3-dichlorophenyl)-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67970624
US11186582, Example 474
CID 118471493
US11104690, Example 39
CID 134522474
US11597728, Example 279
CID 146479558
US11597728, Example 275
CID 146479566
US11597728, Example 276
CID 146480648
US11597728, Example 277
CID 146480752
US11597728, Example 278
CID 146480791

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone (CID 146455070) is [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone is Cn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cc(-n2cnnc2)ccc1Cl.
What is the InChIKey of [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is XWDGISPRYNTBPG-GCJKJVERSA-N. The full InChI is InChI=1S/C25H22Cl2N6O/c1-31-24(15-4-2-5-16(26)10-15)20-12-18-6-3-7-22(23(20)30-31)33(18)25(34)19-11-17(8-9-21(19)27)32-13-28-29-14-32/h2,4-5,8-11,13-14,18,22H,3,6-7,12H2,1H3/t18-,22+/m1/s1.
What are the key properties of [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone?
[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 493.40 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 146455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).