1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C16H20N6 — CID 3071561

IUPAC1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N=C(N1CCN(C)CC1)C2
InChIInChI=1S/C16H20N6/c1-12-18-19-16-11-15(21-9-7-20(2)8-10-21)17-13-5-3-4-6-14(13)22(12)16/h3-6H,7-11H2,1-2H3
InChIKeyZCFCNSSAQXUJHC-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.41
Rot. Bonds

About 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3071561) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3071561
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N=C(N1CCN(C)CC1)C2
InChIInChI=1S/C16H20N6/c1-12-18-19-16-11-15(21-9-7-20(2)8-10-21)17-13-5-3-4-6-14(13)22(12)16/h3-6H,7-11H2,1-2H3
InChIKeyZCFCNSSAQXUJHC-UHFFFAOYSA-N
XLogP1.41
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3071561) is 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is Cc1nnc2n1-c1ccccc1N=C(N1CCN(C)CC1)C2.
What is the InChIKey of 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is ZCFCNSSAQXUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-12-18-19-16-11-15(21-9-7-20(2)8-10-21)17-13-5-3-4-6-14(13)22(12)16/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 296.38 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).