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

C25H23ClN6O — CID 146454930

IUPAC[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C25H23ClN6O/c1-30-24(16-5-2-7-18(26)11-16)21-13-20-9-4-10-22(23(21)29-30)32(20)25(33)17-6-3-8-19(12-17)31-15-27-14-28-31/h2-3,5-8,11-12,14-15,20,22H,4,9-10,13H2,1H3/t20-,22+/m1/s1
InChIKeyUCWVSSSHPOULGQ-IRLDBZIGSA-N
MW458.95 g/mol
LogP4.61
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]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 146454930) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 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]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID146454930
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C25H23ClN6O/c1-30-24(16-5-2-7-18(26)11-16)21-13-20-9-4-10-22(23(21)29-30)32(20)25(33)17-6-3-8-19(12-17)31-15-27-14-28-31/h2-3,5-8,11-12,14-15,20,22H,4,9-10,13H2,1H3/t20-,22+/m1/s1
InChIKeyUCWVSSSHPOULGQ-IRLDBZIGSA-N
XLogP4.61
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.61
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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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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]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone (CID 146454930) is [(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is Cn1nc2c(c1-c1cccc(Cl)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cccc(-n2cncn2)c1.
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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UCWVSSSHPOULGQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-30-24(16-5-2-7-18(26)11-16)21-13-20-9-4-10-22(23(21)29-30)32(20)25(33)17-6-3-8-19(12-17)31-15-27-14-28-31/h2-3,5-8,11-12,14-15,20,22H,4,9-10,13H2,1H3/t20-,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]-[3-(1,2,4-triazol-1-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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 458.95 g/mol, XLogP of 4.61, 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]-[3-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 146454930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).