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

C16H18F3N7 — CID 135797572

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)nc32)CC1
InChIInChI=1S/C16H18F3N7/c1-24-5-7-26(8-6-24)15-13-14(23-25(2)22-13)20-11-4-3-10(16(17,18)19)9-12(11)21-15/h3-4,9H,5-8H2,1-2H3,(H,20,23)
InChIKeyIKFULDMFCGUCGI-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.22
Rot. Bonds

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

2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine (PubChem CID 135797572) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine
PubChem CID135797572
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)nc32)CC1
InChIInChI=1S/C16H18F3N7/c1-24-5-7-26(8-6-24)15-13-14(23-25(2)22-13)20-11-4-3-10(16(17,18)19)9-12(11)21-15/h3-4,9H,5-8H2,1-2H3,(H,20,23)
InChIKeyIKFULDMFCGUCGI-UHFFFAOYSA-N
XLogP2.22
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine (CID 135797572) is 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)nc32)CC1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
The InChIKey is IKFULDMFCGUCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-24-5-7-26(8-6-24)15-13-14(23-25(2)22-13)20-11-4-3-10(16(17,18)19)9-12(11)21-15/h3-4,9H,5-8H2,1-2H3,(H,20,23).
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine?
2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine has a molecular weight of 365.36 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-triazolo[4,5-b][1,5]benzodiazepine is sourced from PubChem (CID 135797572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).