N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C21H17N5O4 — CID 37428479

IUPACN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C21H17N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24(13-18-7-4-10-30-18)12-16-5-2-1-3-6-16/h1-11,14-15H,12-13H2
InChIKeyTZSJVZMJMXQRGI-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.61
Rot. Bonds7

About N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 37428479) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID37428479
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C21H17N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24(13-18-7-4-10-30-18)12-16-5-2-1-3-6-16/h1-11,14-15H,12-13H2
InChIKeyTZSJVZMJMXQRGI-UHFFFAOYSA-N
XLogP3.61
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
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

N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37429795
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 18830831
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 25479546
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51255680
N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55763594

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 37428479) is N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is TZSJVZMJMXQRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24(13-18-7-4-10-30-18)12-16-5-2-1-3-6-16/h1-11,14-15H,12-13H2.
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 403.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 37428479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).