N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C16H23N5O3 — CID 51085915

IUPACN-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C16H23N5O3/c1-19(14(22)8-20-10-17-15(18-20)21(23)24)9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyJYKKQUULMQHXCB-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.86
Rot. Bonds5

About N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 51085915) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID51085915
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C16H23N5O3/c1-19(14(22)8-20-10-17-15(18-20)21(23)24)9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyJYKKQUULMQHXCB-UHFFFAOYSA-N
XLogP1.86
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
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-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 51085915) is N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is JYKKQUULMQHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19(14(22)8-20-10-17-15(18-20)21(23)24)9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 51085915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).