6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C18H17ClN4 — CID 70978954

IUPAC6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(C)C2
InChIInChI=1S/C18H17ClN4/c1-12-11-18-21-20-13(2)23(18)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12H,11H2,1-2H3
InChIKeyFWCVHMXAVQAKLN-UHFFFAOYSA-N
MW324.82 g/mol
LogP4.31
Rot. Bonds1

About 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70978954) has the molecular formula C18H17ClN4 and a molecular weight of 324.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70978954
Molecular FormulaC18H17ClN4
Molecular Weight324.82 g/mol
Exact Mass324.11
IUPAC Name6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(C)C2
InChIInChI=1S/C18H17ClN4/c1-12-11-18-21-20-13(2)23(18)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12H,11H2,1-2H3
InChIKeyFWCVHMXAVQAKLN-UHFFFAOYSA-N
XLogP4.31
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70978954) is 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(C)C2.
What is the InChIKey of 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is FWCVHMXAVQAKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4/c1-12-11-18-21-20-13(2)23(18)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 324.82 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,5-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70978954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).