azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

C17H21N5O3S — CID 51145615

About azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 51145615) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

• Compound Name: azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
• PubChem CID: 51145615
• Molecular Formula: C17H21N5O3S
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.14
• IUPAC Name: azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
• SMILES: Cn1cnnc1Sc1ccc(C(=O)N2CCCCCCC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H21N5O3S/c1-20-12-18-19-17(20)26-15-8-7-13(11-14(15)22(24)25)16(23)21-9-5-3-2-4-6-10-21/h7-8,11-12H,2-6,9-10H2,1H3
• InChIKey: CQDZPSNFSXJFBJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 94.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?

The IUPAC name of azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 51145615) is azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

What is the SMILES notation for azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?

The canonical SMILES for azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is Cn1cnnc1Sc1ccc(C(=O)N2CCCCCCC2)cc1[N+](=O)[O-].

What is the InChIKey of azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?

The InChIKey is CQDZPSNFSXJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-20-12-18-19-17(20)26-15-8-7-13(11-14(15)22(24)25)16(23)21-9-5-3-2-4-6-10-21/h7-8,11-12H,2-6,9-10H2,1H3.

What are the key properties of azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?

azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 375.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 51145615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).