(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C21H20ClN7 — CID 70979147

IUPAC(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1ncnn1-c1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C21H20ClN7/c1-13-11-27(17-6-4-16(22)5-7-17)20-10-18(29-14(2)23-12-24-29)8-9-19(20)28-15(3)25-26-21(13)28/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1
InChIKeyAGSBAZBHAMBXGX-CYBMUJFWSA-N
MW405.89 g/mol
LogP4.37
Rot. Bonds2

About (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979147) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979147
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1ncnn1-c1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C21H20ClN7/c1-13-11-27(17-6-4-16(22)5-7-17)20-10-18(29-14(2)23-12-24-29)8-9-19(20)28-15(3)25-26-21(13)28/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1
InChIKeyAGSBAZBHAMBXGX-CYBMUJFWSA-N
XLogP4.37
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70979255
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 71465611
6-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70978954
6-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70979369
6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, 8-chloro-N,N-dimethyl-6-phenyl-
CID 3073960
6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-5-(4-methyl-1-piperazinyl)-6-phenyl-
CID 3073962
(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepine
CID 92044058
1-{[1-(4-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole
CID 50984006
6-(4-Chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979262
6-(4-chlorophenyl)-10-fluoro-1-methyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70979526
6-(4-Chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 123694303
6-(4-Chlorophenyl)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978981

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979147) is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1ncnn1-c1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is AGSBAZBHAMBXGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN7/c1-13-11-27(17-6-4-16(22)5-7-17)20-10-18(29-14(2)23-12-24-29)8-9-19(20)28-15(3)25-26-21(13)28/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1.
What are the key properties of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 405.89 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(5-methyl-1,2,4-triazol-1-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).