1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine

C18H17N5 — CID 123865022

IUPAC1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NC(N)c1nnc(C)n1-2
InChIInChI=1S/C18H17N5/c1-11-8-9-15-14(10-11)16(13-6-4-3-5-7-13)20-17(19)18-22-21-12(2)23(15)18/h3-10,17H,19H2,1-2H3
InChIKeyPXRVQUSHJKHPQD-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.69
Rot. Bonds1

About 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine

1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine (PubChem CID 123865022) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine.

Molecular Properties

Compound Name1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
PubChem CID123865022
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
SMILESCc1ccc2c(c1)C(c1ccccc1)=NC(N)c1nnc(C)n1-2
InChIInChI=1S/C18H17N5/c1-11-8-9-15-14(10-11)16(13-6-4-3-5-7-13)20-17(19)18-22-21-12(2)23(15)18/h3-10,17H,19H2,1-2H3
InChIKeyPXRVQUSHJKHPQD-UHFFFAOYSA-N
XLogP2.69
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
CID 158135665
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 163624987
2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 170210442
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
CID 126654251
3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 142255110
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 70625025
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The IUPAC name of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine (CID 123865022) is 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine.
What is the SMILES notation for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The canonical SMILES for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine is Cc1ccc2c(c1)C(c1ccccc1)=NC(N)c1nnc(C)n1-2.
What is the InChIKey of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The InChIKey is PXRVQUSHJKHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-11-8-9-15-14(10-11)16(13-6-4-3-5-7-13)20-17(19)18-22-21-12(2)23(15)18/h3-10,17H,19H2,1-2H3.
What are the key properties of 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine has a molecular weight of 303.37 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine is sourced from PubChem (CID 123865022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).