N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine

C19H17N5 — CID 135463983

IUPACN-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESc1ccc(-c2nnc3n2-c2ccccc2N/C(=N/C2CC2)C3)cc1
InChIInChI=1S/C19H17N5/c1-2-6-13(7-3-1)19-23-22-18-12-17(20-14-10-11-14)21-15-8-4-5-9-16(15)24(18)19/h1-9,14H,10-12H2,(H,20,21)
InChIKeyGCRUKSAVKKWEKQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.46
Rot. Bonds2

About N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine

N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (PubChem CID 135463983) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.

Molecular Properties

Compound NameN-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
PubChem CID135463983
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC NameN-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESc1ccc(-c2nnc3n2-c2ccccc2N/C(=N/C2CC2)C3)cc1
InChIInChI=1S/C19H17N5/c1-2-6-13(7-3-1)19-23-22-18-12-17(20-14-10-11-14)21-15-8-4-5-9-16(15)24(18)19/h1-9,14H,10-12H2,(H,20,21)
InChIKeyGCRUKSAVKKWEKQ-UHFFFAOYSA-N
XLogP3.46
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
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-
CID 3076975
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
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
9H-Bis(1,2,4)triazolo(4,3-a:3',4'-d)(1,5)benzodiazepine, 6,12-diphenyl-9-methyl-
CID 3076974
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
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-8-chloro-4-methyl-1-phenyl-
CID 3041411
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-4-methyl-1-phenyl-
CID 3041413

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The IUPAC name of N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (CID 135463983) is N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.
What is the SMILES notation for N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The canonical SMILES for N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is c1ccc(-c2nnc3n2-c2ccccc2N/C(=N/C2CC2)C3)cc1.
What is the InChIKey of N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The InChIKey is GCRUKSAVKKWEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-2-6-13(7-3-1)19-23-22-18-12-17(20-14-10-11-14)21-15-8-4-5-9-16(15)24(18)19/h1-9,14H,10-12H2,(H,20,21).
What are the key properties of N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine has a molecular weight of 315.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is sourced from PubChem (CID 135463983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).