1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide

C20H19N7O2 — CID 130314162

IUPAC1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2cn(Cc3ccccc3)nn2)[C@@H]2C[C@@H]2c2nccnc21
InChIInChI=1S/C20H19N7O2/c1-26-18-16(21-7-8-22-18)13-9-14(13)17(20(26)29)23-19(28)15-11-27(25-24-15)10-12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3,(H,23,28)/t13-,14+,17+/m0/s1
InChIKeyNCGQIWSYAIAISY-JJRVBVJISA-N
MW389.42 g/mol
LogP0.99
Rot. Bonds4

About 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide

1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide (PubChem CID 130314162) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
PubChem CID130314162
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2cn(Cc3ccccc3)nn2)[C@@H]2C[C@@H]2c2nccnc21
InChIInChI=1S/C20H19N7O2/c1-26-18-16(21-7-8-22-18)13-9-14(13)17(20(26)29)23-19(28)15-11-27(25-24-15)10-12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3,(H,23,28)/t13-,14+,17+/m0/s1
InChIKeyNCGQIWSYAIAISY-JJRVBVJISA-N
XLogP0.99
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
CID 134201668
5-benzyl-N-[(2R,4S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 130299344
5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201741
5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 170720208
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
1-benzyl-2-methyl-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]imidazole-4-carboxamide
CID 130316998
1-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 111658731
(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
CID 162246280
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
CID 130317465
5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201663
5-benzyl-N-[(4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134417614
1-benzyltriazole-4-carbonyl chloride
CID 87720228

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide (CID 130314162) is 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide is CN1C(=O)[C@H](NC(=O)c2cn(Cc3ccccc3)nn2)[C@@H]2C[C@@H]2c2nccnc21.
What is the InChIKey of 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide?
The InChIKey is NCGQIWSYAIAISY-JJRVBVJISA-N. The full InChI is InChI=1S/C20H19N7O2/c1-26-18-16(21-7-8-22-18)13-9-14(13)17(20(26)29)23-19(28)15-11-27(25-24-15)10-12-5-3-2-4-6-12/h2-8,11,13-14,17H,9-10H2,1H3,(H,23,28)/t13-,14+,17+/m0/s1.
What are the key properties of 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide?
1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 130314162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).