N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

C19H21N7O3 — CID 138007313

IUPACN-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCc1nc(N(C)CCN(C)C(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O3/c1-13-16(26(28)29)8-9-17(22-13)24(2)10-11-25(3)19(27)15-6-4-14(5-7-15)18-20-12-21-23-18/h4-9,12H,10-11H2,1-3H3,(H,20,21,23)
InChIKeyCLRIRKQUFGAOTD-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.29
Rot. Bonds7

About N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 138007313) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID138007313
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC NameN-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCc1nc(N(C)CCN(C)C(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N7O3/c1-13-16(26(28)29)8-9-17(22-13)24(2)10-11-25(3)19(27)15-6-4-14(5-7-15)18-20-12-21-23-18/h4-9,12H,10-11H2,1-3H3,(H,20,21,23)
InChIKeyCLRIRKQUFGAOTD-UHFFFAOYSA-N
XLogP2.29
TPSA121.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide (CID 138007313) is N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide is Cc1nc(N(C)CCN(C)C(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is CLRIRKQUFGAOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-13-16(26(28)29)8-9-17(22-13)24(2)10-11-25(3)19(27)15-6-4-14(5-7-15)18-20-12-21-23-18/h4-9,12H,10-11H2,1-3H3,(H,20,21,23).
What are the key properties of N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 395.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]-4-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 138007313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).