(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

C18H15ClN4O — CID 126563547

IUPAC(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C(=O)[C@@H]2C
InChIInChI=1S/C18H15ClN4O/c1-11-17-15-5-3-4-6-16(15)22(14-9-7-13(19)8-10-14)18(24)12(2)23(17)21-20-11/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeySKMVOOQPIPRAMF-LBPRGKRZSA-N
MW338.80 g/mol
LogP4.15
Rot. Bonds1

About (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 126563547) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID126563547
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C(=O)[C@@H]2C
InChIInChI=1S/C18H15ClN4O/c1-11-17-15-5-3-4-6-16(15)22(14-9-7-13(19)8-10-14)18(24)12(2)23(17)21-20-11/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeySKMVOOQPIPRAMF-LBPRGKRZSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 126563547) is (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C(=O)[C@@H]2C.
What is the InChIKey of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is SKMVOOQPIPRAMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-11-17-15-5-3-4-6-16(15)22(14-9-7-13(19)8-10-14)18(24)12(2)23(17)21-20-11/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
(5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 338.80 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-chlorophenyl)-1,5-dimethyl-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126563547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).