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

C12H14N6O3 — CID 64516980

IUPAC3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(N)c2)n[nH]1
InChIInChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-4-10(18(20)21)9(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeySZYVUZORXAUWSD-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.88
Rot. Bonds4

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

3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 64516980) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
PubChem CID64516980
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(N)c2)n[nH]1
InChIInChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-4-10(18(20)21)9(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeySZYVUZORXAUWSD-UHFFFAOYSA-N
XLogP0.88
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 113339204
6-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 64519300
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
CID 79191426
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 64510794
4-tert-butyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511418
3-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511572
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525861
N-methyl-3-methylsulfonyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511771

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide (CID 64516980) is 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide is Cc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(N)c2)n[nH]1.
What is the InChIKey of 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is SZYVUZORXAUWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-4-10(18(20)21)9(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide?
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 64516980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).