(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C19H20N6O5 — CID 98268103

IUPAC(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C19H20N6O5/c26-16(21-14-2-1-3-15(5-14)24(27)28)18-6-12-4-13(7-18)9-19(8-12,10-18)23-11-20-17(22-23)25(29)30/h1-3,5,11-13H,4,6-10H2,(H,21,26)/t12-,13-,18?,19?/m0/s1
InChIKeyGEISVKREEAULSR-IJKBLAIYSA-N
MW412.41 g/mol
LogP3.03
Rot. Bonds5

About (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 98268103) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID98268103
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C19H20N6O5/c26-16(21-14-2-1-3-15(5-14)24(27)28)18-6-12-4-13(7-18)9-19(8-12,10-18)23-11-20-17(22-23)25(29)30/h1-3,5,11-13H,4,6-10H2,(H,21,26)/t12-,13-,18?,19?/m0/s1
InChIKeyGEISVKREEAULSR-IJKBLAIYSA-N
XLogP3.03
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5S,7R)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 40768542
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
(5S,7R)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 26869901
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
CID 1075134
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98123993
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 98268103) is (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is GEISVKREEAULSR-IJKBLAIYSA-N. The full InChI is InChI=1S/C19H20N6O5/c26-16(21-14-2-1-3-15(5-14)24(27)28)18-6-12-4-13(7-18)9-19(8-12,10-18)23-11-20-17(22-23)25(29)30/h1-3,5,11-13H,4,6-10H2,(H,21,26)/t12-,13-,18?,19?/m0/s1.
What are the key properties of (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98268103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).