7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

C12H11ClN6 — CID 135482270

IUPAC7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cn[nH]n2)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H11ClN6/c1-14-11-6-15-12(10-5-16-19-18-10)8-4-7(13)2-3-9(8)17-11/h2-5H,6H2,1H3,(H,14,17)(H,16,18,19)
InChIKeyDWYWULSPJAELJL-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.75
Rot. Bonds1

About 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135482270) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135482270
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cn[nH]n2)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H11ClN6/c1-14-11-6-15-12(10-5-16-19-18-10)8-4-7(13)2-3-9(8)17-11/h2-5H,6H2,1H3,(H,14,17)(H,16,18,19)
InChIKeyDWYWULSPJAELJL-UHFFFAOYSA-N
XLogP1.75
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
CID 145734090
N-(4-chloro-2-ethylphenyl)-2H-triazol-4-amine
CID 74221589
7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-amine
CID 135521878
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
9-Chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043208
9-Chloro-5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043241
5-(3-Chloro-2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043262
4-chloro-N-[(1-methyltriazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 62757373
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
CID 66206284
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
CID 66206285
N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
CID 107451236
N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 107451238

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135482270) is 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is C/N=C1\CN=C(c2cn[nH]n2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is DWYWULSPJAELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-14-11-6-15-12(10-5-16-19-18-10)8-4-7(13)2-3-9(8)17-11/h2-5H,6H2,1H3,(H,14,17)(H,16,18,19).
What are the key properties of 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 274.72 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135482270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).