N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide

C15H13N5O4 — CID 56827433

IUPACN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccco3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4/c1-9-7-10(4-5-11(9)20(22)23)15(21)16-8-13-17-14(19-18-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyJBXCHSJGYFVALH-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.21
Rot. Bonds5

About N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 56827433) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID56827433
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2nc(-c3ccco3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O4/c1-9-7-10(4-5-11(9)20(22)23)15(21)16-8-13-17-14(19-18-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyJBXCHSJGYFVALH-UHFFFAOYSA-N
XLogP2.21
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 71878786
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96562381
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 46525396
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 55711111
N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitrobenzamide
CID 18155533
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 122265561
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide (CID 56827433) is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCc2nc(-c3ccco3)n[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is JBXCHSJGYFVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-9-7-10(4-5-11(9)20(22)23)15(21)16-8-13-17-14(19-18-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,21)(H,17,18,19).
What are the key properties of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide?
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 327.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 56827433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).