3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole

C21H23N5O4S — CID 155550725

IUPAC3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole
SMILESCCCCCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-12-18(25(27)28)14-19(13-17)26(29)30)22-23-21(24)31-15-16-9-6-5-7-10-16/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3
InChIKeyBQEBKTPJMVENGP-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.63
Rot. Bonds11

About 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole

3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole (PubChem CID 155550725) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole
PubChem CID155550725
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole
SMILESCCCCCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-12-18(25(27)28)14-19(13-17)26(29)30)22-23-21(24)31-15-16-9-6-5-7-10-16/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3
InChIKeyBQEBKTPJMVENGP-UHFFFAOYSA-N
XLogP5.63
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.63
H-Bond Donors ≤ 50
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-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole (CID 155550725) is 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole is CCCCCCn1c(SCc2ccccc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole?
The InChIKey is BQEBKTPJMVENGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-12-18(25(27)28)14-19(13-17)26(29)30)22-23-21(24)31-15-16-9-6-5-7-10-16/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole?
3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole has a molecular weight of 441.51 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(3,5-dinitrophenyl)-4-hexyl-1,2,4-triazole is sourced from PubChem (CID 155550725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).