(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one

C17H14N4O — CID 102043428

IUPAC(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESO=C1N[C@@H](Cc2ccccc2)c2cnnn2-c2ccccc21
InChIInChI=1S/C17H14N4O/c22-17-13-8-4-5-9-15(13)21-16(11-18-20-21)14(19-17)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,22)/t14-/m0/s1
InChIKeyPBDRFNSAJXSSFU-AWEZNQCLSA-N
MW290.33 g/mol
LogP2.29
Rot. Bonds2

About (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one

(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 102043428) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID102043428
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one
SMILESO=C1N[C@@H](Cc2ccccc2)c2cnnn2-c2ccccc21
InChIInChI=1S/C17H14N4O/c22-17-13-8-4-5-9-15(13)21-16(11-18-20-21)14(19-17)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,22)/t14-/m0/s1
InChIKeyPBDRFNSAJXSSFU-AWEZNQCLSA-N
XLogP2.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one (CID 102043428) is (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one is O=C1N[C@@H](Cc2ccccc2)c2cnnn2-c2ccccc21.
What is the InChIKey of (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is PBDRFNSAJXSSFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N4O/c22-17-13-8-4-5-9-15(13)21-16(11-18-20-21)14(19-17)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,22)/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one?
(4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 290.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-4,5-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 102043428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).