N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

C18H25N5 — CID 3071554

IUPACN,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCCCN(CCCC)C1=Nc2ccccc2-n2cnnc2C1
InChIInChI=1S/C18H25N5/c1-3-5-11-22(12-6-4-2)17-13-18-21-19-14-23(18)16-10-8-7-9-15(16)20-17/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyZREDQPSOMJADFR-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.76
Rot. Bonds6

About N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (PubChem CID 3071554) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.

Molecular Properties

Compound NameN,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
PubChem CID3071554
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC NameN,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCCCN(CCCC)C1=Nc2ccccc2-n2cnnc2C1
InChIInChI=1S/C18H25N5/c1-3-5-11-22(12-6-4-2)17-13-18-21-19-14-23(18)16-10-8-7-9-15(16)20-17/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyZREDQPSOMJADFR-UHFFFAOYSA-N
XLogP3.76
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The IUPAC name of N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (CID 3071554) is N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.
What is the SMILES notation for N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The canonical SMILES for N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is CCCCN(CCCC)C1=Nc2ccccc2-n2cnnc2C1.
What is the InChIKey of N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The InChIKey is ZREDQPSOMJADFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-3-5-11-22(12-6-4-2)17-13-18-21-19-14-23(18)16-10-8-7-9-15(16)20-17/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine has a molecular weight of 311.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is sourced from PubChem (CID 3071554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).