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

C16H15N5O3 — CID 5002105

IUPACN-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12
InChIInChI=1S/C16H15N5O3/c22-15(9-4-10-20-11-17-16(19-20)21(23)24)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2,(H,18,22)
InChIKeyHEECIHQTQAGEGJ-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.76
Rot. Bonds6

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

N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5002105) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5002105
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC NameN-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12
InChIInChI=1S/C16H15N5O3/c22-15(9-4-10-20-11-17-16(19-20)21(23)24)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2,(H,18,22)
InChIKeyHEECIHQTQAGEGJ-UHFFFAOYSA-N
XLogP2.76
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.76
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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Related Compounds

3-{3-nitro-1H-1,2,4-triazol-1-yl}-N-(1-naphthyl)-1-adamantanecarboxamide
CID 3610002
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 162673839
4-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 757125
N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749648
N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749656
N-(4-cyanophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2234407
3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide
CID 134815917
2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)acetamide
CID 134816133
4-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22422624

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5002105) is N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is HEECIHQTQAGEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c22-15(9-4-10-20-11-17-16(19-20)21(23)24)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2,(H,18,22).
What are the key properties of N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 325.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5002105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).