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

C22H25N5O4S — CID 155524666

IUPAC4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
SMILESCCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O4S/c1-2-3-4-8-11-21-23-24-22(25(21)15-17-9-6-5-7-10-17)32-16-18-12-19(26(28)29)14-20(13-18)27(30)31/h5-7,9-10,12-14H,2-4,8,11,15-16H2,1H3
InChIKeyPHZKFZRBGWFRJJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.56
Rot. Bonds12

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

4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole (PubChem CID 155524666) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
PubChem CID155524666
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
SMILESCCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O4S/c1-2-3-4-8-11-21-23-24-22(25(21)15-17-9-6-5-7-10-17)32-16-18-12-19(26(28)29)14-20(13-18)27(30)31/h5-7,9-10,12-14H,2-4,8,11,15-16H2,1H3
InChIKeyPHZKFZRBGWFRJJ-UHFFFAOYSA-N
XLogP5.56
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.56
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 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-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-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
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole (CID 155524666) is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole is CCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole?
The InChIKey is PHZKFZRBGWFRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-2-3-4-8-11-21-23-24-22(25(21)15-17-9-6-5-7-10-17)32-16-18-12-19(26(28)29)14-20(13-18)27(30)31/h5-7,9-10,12-14H,2-4,8,11,15-16H2,1H3.
What are the key properties of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole?
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole has a molecular weight of 455.54 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole is sourced from PubChem (CID 155524666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).