N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide

C18H18N6O3 — CID 133365406

IUPACN-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2cn(-c3ccccc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O3/c1-12(16-11-23(22-21-16)14-6-4-3-5-7-14)20-15-9-8-13(18(25)19-2)10-17(15)24(26)27/h3-12,20H,1-2H3,(H,19,25)
InChIKeyJBYXLRDWXRGVAT-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.71
Rot. Bonds6

About N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide

N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide (PubChem CID 133365406) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
PubChem CID133365406
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC NameN-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2cn(-c3ccccc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O3/c1-12(16-11-23(22-21-16)14-6-4-3-5-7-14)20-15-9-8-13(18(25)19-2)10-17(15)24(26)27/h3-12,20H,1-2H3,(H,19,25)
InChIKeyJBYXLRDWXRGVAT-UHFFFAOYSA-N
XLogP2.71
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide
CID 99802720
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
CID 133287460
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455
5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
CID 133365505
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide (CID 133365406) is N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide is CNC(=O)c1ccc(NC(C)c2cn(-c3ccccc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide?
The InChIKey is JBYXLRDWXRGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-12(16-11-23(22-21-16)14-6-4-3-5-7-14)20-15-9-8-13(18(25)19-2)10-17(15)24(26)27/h3-12,20H,1-2H3,(H,19,25).
What are the key properties of N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide?
N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide has a molecular weight of 366.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide is sourced from PubChem (CID 133365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).