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

C24H22ClN7O — CID 153470628

IUPAC[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)CC1CCCC2N1C(=O)c1ncn(-c2ccccn2)n1
InChIInChI=1S/C24H22ClN7O/c1-30-22(15-6-4-7-16(25)12-15)18-13-17-8-5-9-19(21(18)28-30)32(17)24(33)23-27-14-31(29-23)20-10-2-3-11-26-20/h2-4,6-7,10-12,14,17,19H,5,8-9,13H2,1H3
InChIKeyBMSXZRYLHKDJFO-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.01
Rot. Bonds3

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

[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone (PubChem CID 153470628) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone
PubChem CID153470628
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCn1nc2c(c1-c1cccc(Cl)c1)CC1CCCC2N1C(=O)c1ncn(-c2ccccn2)n1
InChIInChI=1S/C24H22ClN7O/c1-30-22(15-6-4-7-16(25)12-15)18-13-17-8-5-9-19(21(18)28-30)32(17)24(33)23-27-14-31(29-23)20-10-2-3-11-26-20/h2-4,6-7,10-12,14,17,19H,5,8-9,13H2,1H3
InChIKeyBMSXZRYLHKDJFO-UHFFFAOYSA-N
XLogP4.01
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone (CID 153470628) is [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone is Cn1nc2c(c1-c1cccc(Cl)c1)CC1CCCC2N1C(=O)c1ncn(-c2ccccn2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone?
The InChIKey is BMSXZRYLHKDJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-30-22(15-6-4-7-16(25)12-15)18-13-17-8-5-9-19(21(18)28-30)32(17)24(33)23-27-14-31(29-23)20-10-2-3-11-26-20/h2-4,6-7,10-12,14,17,19H,5,8-9,13H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone?
[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone has a molecular weight of 459.94 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 153470628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).