3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole

C21H23N5O4S — CID 155566690

IUPAC3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole
SMILESCCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-9-6-5-7-10-17)22-23-21(24)31-15-16-12-18(25(27)28)14-19(13-16)26(29)30/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3
InChIKeyDAVGFGMOXKZNSW-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.63
Rot. Bonds11

About 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole

3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole (PubChem CID 155566690) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole
PubChem CID155566690
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole
SMILESCCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-9-6-5-7-10-17)22-23-21(24)31-15-16-12-18(25(27)28)14-19(13-16)26(29)30/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3
InChIKeyDAVGFGMOXKZNSW-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'}

Analyze 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
2-[(1-Benzyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137645595
2-[(1-Cyclohexyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137660575
4-Benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151170664
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-[(4-Chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 152344898
3-[(4-Bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155513702
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole (CID 155566690) is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole is CCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole?
The InChIKey is DAVGFGMOXKZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-2-3-4-8-11-24-20(17-9-6-5-7-10-17)22-23-21(24)31-15-16-12-18(25(27)28)14-19(13-16)26(29)30/h5-7,9-10,12-14H,2-4,8,11,15H2,1H3.
What are the key properties of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole?
3-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-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-[(3,5-dinitrophenyl)methylsulfanyl]-4-hexyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155566690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).