5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H15N5O2 — CID 166245500

IUPAC5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)c2n[nH]nc2-c2ccccc2)c2ccccc2N1
InChIInChI=1S/C18H15N5O2/c24-15-10-11-23(14-9-5-4-8-13(14)19-15)18(25)17-16(20-22-21-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24)(H,20,21,22)
InChIKeyLCODPLHAPNIMNG-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.46
Rot. Bonds2

About 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 166245500) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID166245500
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)c2n[nH]nc2-c2ccccc2)c2ccccc2N1
InChIInChI=1S/C18H15N5O2/c24-15-10-11-23(14-9-5-4-8-13(14)19-15)18(25)17-16(20-22-21-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24)(H,20,21,22)
InChIKeyLCODPLHAPNIMNG-UHFFFAOYSA-N
XLogP2.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4185483
5-(2-fluorobenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 3757029
5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11703054
5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136563873
5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136528692
methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate
CID 166293384
5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126783693
1,1-dimethyl-3-[1-(5-phenyl-2H-triazole-4-carbonyl)piperidin-4-yl]urea
CID 166254505
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
CID 131701861

Frequently Asked Questions

What is the IUPAC name of 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 166245500) is 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)c2n[nH]nc2-c2ccccc2)c2ccccc2N1.
What is the InChIKey of 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LCODPLHAPNIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c24-15-10-11-23(14-9-5-4-8-13(14)19-15)18(25)17-16(20-22-21-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,24)(H,20,21,22).
What are the key properties of 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 333.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 166245500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).