N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C19H16N8O3 — CID 55608792

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-3-2-4-16(9-15)27(29)30)19(28)22-11-14-5-6-17(21-10-14)25-8-7-20-12-25/h2-10,12H,11H2,1H3,(H,22,28)
InChIKeyIPOQLTOQNSWXFQ-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.99
Rot. Bonds6

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55608792) has the molecular formula C19H16N8O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55608792
Molecular FormulaC19H16N8O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-3-2-4-16(9-15)27(29)30)19(28)22-11-14-5-6-17(21-10-14)25-8-7-20-12-25/h2-10,12H,11H2,1H3,(H,22,28)
InChIKeyIPOQLTOQNSWXFQ-UHFFFAOYSA-N
XLogP1.99
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55802000
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55855415
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
N-[2-(4-butoxyphenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797012
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55886933
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635

Frequently Asked Questions

What is the IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55608792) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is IPOQLTOQNSWXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O3/c1-13-18(23-24-26(13)15-3-2-4-16(9-15)27(29)30)19(28)22-11-14-5-6-17(21-10-14)25-8-7-20-12-25/h2-10,12H,11H2,1H3,(H,22,28).
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55608792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).