5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

C21H19N7O2 — CID 167513788

IUPAC5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cc2c[nH]c3nccc1c23
InChIInChI=1S/C21H19N7O2/c1-28-15-7-8-22-18-17(15)13(11-23-18)10-14(21(28)30)24-20(29)19-25-16(26-27-19)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,22,23)(H,24,29)(H,25,26,27)/t14-/m0/s1
InChIKeyIFXPNYUEXZPRSS-AWEZNQCLSA-N
MW401.43 g/mol
LogP1.59
Rot. Bonds4

About 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 167513788) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID167513788
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cc2c[nH]c3nccc1c23
InChIInChI=1S/C21H19N7O2/c1-28-15-7-8-22-18-17(15)13(11-23-18)10-14(21(28)30)24-20(29)19-25-16(26-27-19)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,22,23)(H,24,29)(H,25,26,27)/t14-/m0/s1
InChIKeyIFXPNYUEXZPRSS-AWEZNQCLSA-N
XLogP1.59
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (CID 167513788) is 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cc2c[nH]c3nccc1c23.
What is the InChIKey of 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IFXPNYUEXZPRSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-28-15-7-8-22-18-17(15)13(11-23-18)10-14(21(28)30)24-20(29)19-25-16(26-27-19)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,22,23)(H,24,29)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167513788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).