5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one

C18H17N5O2 — CID 154742599

IUPAC5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)c2ccc3n[nH]nc3c2)c2ccccc2N(C)C1=O
InChIInChI=1S/C18H17N5O2/c1-11-10-23(16-6-4-3-5-15(16)22(2)17(11)24)18(25)12-7-8-13-14(9-12)20-21-19-13/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyXAQGWOMBIHPBBA-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.22
Rot. Bonds1

About 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one

5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 154742599) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID154742599
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)c2ccc3n[nH]nc3c2)c2ccccc2N(C)C1=O
InChIInChI=1S/C18H17N5O2/c1-11-10-23(16-6-4-3-5-15(16)22(2)17(11)24)18(25)12-7-8-13-14(9-12)20-21-19-13/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyXAQGWOMBIHPBBA-UHFFFAOYSA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one (CID 154742599) is 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one is CC1CN(C(=O)c2ccc3n[nH]nc3c2)c2ccccc2N(C)C1=O.
What is the InChIKey of 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XAQGWOMBIHPBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-10-23(16-6-4-3-5-15(16)22(2)17(11)24)18(25)12-7-8-13-14(9-12)20-21-19-13/h3-9,11H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one?
5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 335.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-benzotriazole-5-carbonyl)-1,3-dimethyl-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 154742599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).