3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione

C15H19N5O2S — CID 157036055

IUPAC3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2N2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C15H19N5O2S/c1-18-14(16-17-15(18)23)12-7-6-11(20(21)22)10-13(12)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,23)
InChIKeyHMIAHGQDHBRSGC-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.43
Rot. Bonds3

About 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 157036055) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID157036055
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2N2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C15H19N5O2S/c1-18-14(16-17-15(18)23)12-7-6-11(20(21)22)10-13(12)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,23)
InChIKeyHMIAHGQDHBRSGC-UHFFFAOYSA-N
XLogP3.43
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.43
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 157036055) is 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc([N+](=O)[O-])cc2N2CCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HMIAHGQDHBRSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-18-14(16-17-15(18)23)12-7-6-11(20(21)22)10-13(12)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,23).
What are the key properties of 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 157036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).