7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine

C16H20ClN7 — CID 135797577

IUPAC7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C16H20ClN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyZEVGPRCQHVRZNO-UHFFFAOYSA-N
MW345.84 g/mol
LogP2.33
Rot. Bonds1

About 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine

7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (PubChem CID 135797577) has the molecular formula C16H20ClN7 and a molecular weight of 345.84 g/mol. Its IUPAC name is 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
PubChem CID135797577
Molecular FormulaC16H20ClN7
Molecular Weight345.84 g/mol
Exact Mass345.15
IUPAC Name7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1N2
InChIInChI=1S/C16H20ClN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyZEVGPRCQHVRZNO-UHFFFAOYSA-N
XLogP2.33
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The IUPAC name of 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine (CID 135797577) is 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine.
What is the SMILES notation for 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The canonical SMILES for 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1N2.
What is the InChIKey of 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The InChIKey is ZEVGPRCQHVRZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7/c1-3-24-20-14-15(21-24)18-12-5-4-11(17)10-13(12)19-16(14)23-8-6-22(2)7-9-23/h4-5,10H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine has a molecular weight of 345.84 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-triazolo[4,5-b][1,5]benzodiazepine is sourced from PubChem (CID 135797577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).