(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C14H16N6O2 — CID 164630802

IUPAC(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1cnnn1C
InChIInChI=1S/C14H16N6O2/c1-9-13(21)16-11-6-4-3-5-10(11)8-20(9)14(22)17-12-7-15-18-19(12)2/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,22)/t9-/m0/s1
InChIKeyOBXASBQEVGWVAC-VIFPVBQESA-N
MW300.32 g/mol
LogP1.19
Rot. Bonds1

About (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 164630802) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID164630802
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1cnnn1C
InChIInChI=1S/C14H16N6O2/c1-9-13(21)16-11-6-4-3-5-10(11)8-20(9)14(22)17-12-7-15-18-19(12)2/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,22)/t9-/m0/s1
InChIKeyOBXASBQEVGWVAC-VIFPVBQESA-N
XLogP1.19
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 164630802) is (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is C[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1cnnn1C.
What is the InChIKey of (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is OBXASBQEVGWVAC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N6O2/c1-9-13(21)16-11-6-4-3-5-10(11)8-20(9)14(22)17-12-7-15-18-19(12)2/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,22)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
(3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-(3-methyltriazol-4-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 164630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).