N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C19H20N6O3 — CID 9279004

IUPACN-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCNc1ccc(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O3/c1-13(14-4-7-16(8-5-14)24-12-21-11-22-24)23(3)19(26)15-6-9-17(20-2)18(10-15)25(27)28/h4-13,20H,1-3H3/t13-/m0/s1
InChIKeySCGSVDFSXYMWGC-ZDUSSCGKSA-N
MW380.41 g/mol
LogP3.05
Rot. Bonds6

About N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 9279004) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID9279004
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC NameN-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCNc1ccc(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N6O3/c1-13(14-4-7-16(8-5-14)24-12-21-11-22-24)23(3)19(26)15-6-9-17(20-2)18(10-15)25(27)28/h4-13,20H,1-3H3/t13-/m0/s1
InChIKeySCGSVDFSXYMWGC-ZDUSSCGKSA-N
XLogP3.05
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide 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

4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383562
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 9279004) is N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CNc1ccc(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is SCGSVDFSXYMWGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13(14-4-7-16(8-5-14)24-12-21-11-22-24)23(3)19(26)15-6-9-17(20-2)18(10-15)25(27)28/h4-13,20H,1-3H3/t13-/m0/s1.
What are the key properties of N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 380.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 9279004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).