N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

C23H23N5O3 — CID 3610002

IUPACN-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C23H23N5O3/c29-20(25-19-7-3-5-17-4-1-2-6-18(17)19)22-9-15-8-16(10-22)12-23(11-15,13-22)27-14-24-21(26-27)28(30)31/h1-7,14-16H,8-13H2,(H,25,29)
InChIKeyLROBFHPBTYYNBE-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.27
Rot. Bonds4

About N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 3610002) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID3610002
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C23H23N5O3/c29-20(25-19-7-3-5-17-4-1-2-6-18(17)19)22-9-15-8-16(10-22)12-23(11-15,13-22)27-14-24-21(26-27)28(30)31/h1-7,14-16H,8-13H2,(H,25,29)
InChIKeyLROBFHPBTYYNBE-UHFFFAOYSA-N
XLogP4.27
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 3610002) is N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is O=C(Nc1cccc2ccccc12)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is LROBFHPBTYYNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-20(25-19-7-3-5-17-4-1-2-6-18(17)19)22-9-15-8-16(10-22)12-23(11-15,13-22)27-14-24-21(26-27)28(30)31/h1-7,14-16H,8-13H2,(H,25,29).
What are the key properties of N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3610002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).