4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole

C23H27N5O4S — CID 155525713

IUPAC4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5O4S/c1-2-3-4-5-6-10-13-33-23-25-24-22(26(23)17-18-11-8-7-9-12-18)19-14-20(27(29)30)16-21(15-19)28(31)32/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3
InChIKeyMZIRHXJMPYRZLY-UHFFFAOYSA-N
MW469.57 g/mol
LogP6.26
Rot. Bonds13

About 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole

4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole (PubChem CID 155525713) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
PubChem CID155525713
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
SMILESCCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C23H27N5O4S/c1-2-3-4-5-6-10-13-33-23-25-24-22(26(23)17-18-11-8-7-9-12-18)19-14-20(27(29)30)16-21(15-19)28(31)32/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3
InChIKeyMZIRHXJMPYRZLY-UHFFFAOYSA-N
XLogP6.26
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.26
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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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
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
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole (CID 155525713) is 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole is CCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole?
The InChIKey is MZIRHXJMPYRZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-2-3-4-5-6-10-13-33-23-25-24-22(26(23)17-18-11-8-7-9-12-18)19-14-20(27(29)30)16-21(15-19)28(31)32/h7-9,11-12,14-16H,2-6,10,13,17H2,1H3.
What are the key properties of 4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole?
4-benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole has a molecular weight of 469.57 g/mol, XLogP of 6.26, 13 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)-5-octylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 155525713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).