3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

C15H21N5O3S — CID 2201351

IUPAC3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nnc(CC)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3S/c1-3-5-8-23-13-7-6-11(9-12(13)20(21)22)10-24-15-18-17-14(4-2)19(15)16/h6-7,9H,3-5,8,10,16H2,1-2H3
InChIKeyUSYMHESETJLTPE-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.93
Rot. Bonds9

About 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 2201351) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
PubChem CID2201351
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nnc(CC)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O3S/c1-3-5-8-23-13-7-6-11(9-12(13)20(21)22)10-24-15-18-17-14(4-2)19(15)16/h6-7,9H,3-5,8,10,16H2,1-2H3
InChIKeyUSYMHESETJLTPE-UHFFFAOYSA-N
XLogP2.93
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (CID 2201351) is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is CCCCOc1ccc(CSc2nnc(CC)n2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is USYMHESETJLTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-3-5-8-23-13-7-6-11(9-12(13)20(21)22)10-24-15-18-17-14(4-2)19(15)16/h6-7,9H,3-5,8,10,16H2,1-2H3.
What are the key properties of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 351.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2201351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).