4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C17H16N4 — CID 3041413

IUPAC4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3
InChIKeyWAWZZDHGRORXMH-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.46
Rot. Bonds1

About 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041413) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041413
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3
InChIKeyWAWZZDHGRORXMH-UHFFFAOYSA-N
XLogP3.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
9H-Bis(1,2,4)triazolo(4,3-a:3',4'-d)(1,5)benzodiazepine, 6,12-diphenyl-
CID 3076975
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
3-(1-Piperazinyl)-9H-dibenzo(c,f)-1,2,4-triazolo(4,3-a)azepine
CID 146222
9H-Bis(1,2,4)triazolo(4,3-a:3',4'-d)(1,5)benzodiazepine, 6,12-diphenyl-9-methyl-
CID 3076974
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
6-(2-fluorophenyl)-8-iodo-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 44273297
2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide
CID 52942901
1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 2331594
N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
CID 12612419
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1,5-dimethyl-
CID 400094
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-9-chloro-4-methyl-1-phenyl-
CID 3041406

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041413) is 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CC1CNc2ccccc2-n2c(-c3ccccc3)nnc21.
What is the InChIKey of 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is WAWZZDHGRORXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3.
What are the key properties of 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 276.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).