1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine

C21H20N6 — CID 137174942

IUPAC1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
SMILESCc1ncn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)n1
InChIInChI=1S/C21H20N6/c1-15-22-14-27(25-15)19-9-10-20-17(11-19)7-8-18-12-23-26(21(18)24-20)13-16-5-3-2-4-6-16/h2-6,9-12,14,24H,7-8,13H2,1H3
InChIKeyMSKIXRPRGSXBKB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.66
Rot. Bonds3

About 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine

1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine (PubChem CID 137174942) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine.

Molecular Properties

Compound Name1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
PubChem CID137174942
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
SMILESCc1ncn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)n1
InChIInChI=1S/C21H20N6/c1-15-22-14-27(25-15)19-9-10-20-17(11-19)7-8-18-12-23-26(21(18)24-20)13-16-5-3-2-4-6-16/h2-6,9-12,14,24H,7-8,13H2,1H3
InChIKeyMSKIXRPRGSXBKB-UHFFFAOYSA-N
XLogP3.66
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The IUPAC name of 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine (CID 137174942) is 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine.
What is the SMILES notation for 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The canonical SMILES for 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine is Cc1ncn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)n1.
What is the InChIKey of 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The InChIKey is MSKIXRPRGSXBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c1-15-22-14-27(25-15)19-9-10-20-17(11-19)7-8-18-12-23-26(21(18)24-20)13-16-5-3-2-4-6-16/h2-6,9-12,14,24H,7-8,13H2,1H3.
What are the key properties of 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine has a molecular weight of 356.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine is sourced from PubChem (CID 137174942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).