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

C18H17N5O3 — CID 33183818

IUPACN-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-13(14-7-9-15(10-8-14)22-12-19-11-20-22)21(2)18(24)16-5-3-4-6-17(16)23(25)26/h3-13H,1-2H3/t13-/m1/s1
InChIKeyGQQYGEVBUXKFHQ-CYBMUJFWSA-N
MW351.37 g/mol
LogP3.01
Rot. Bonds5

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

N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 33183818) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID33183818
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-13(14-7-9-15(10-8-14)22-12-19-11-20-22)21(2)18(24)16-5-3-4-6-17(16)23(25)26/h3-13H,1-2H3/t13-/m1/s1
InChIKeyGQQYGEVBUXKFHQ-CYBMUJFWSA-N
XLogP3.01
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383562
N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9279004
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
2-[2-(dimethylamino)-2-oxoethoxy]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 43031428
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N-methyl-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]chromene-3-carboxamide
CID 51201676
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 33183818) is N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is GQQYGEVBUXKFHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13(14-7-9-15(10-8-14)22-12-19-11-20-22)21(2)18(24)16-5-3-4-6-17(16)23(25)26/h3-13H,1-2H3/t13-/m1/s1.
What are the key properties of N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 351.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 33183818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).