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

C18H17N5O4S — CID 155525706

IUPAC4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C18H17N5O4S/c1-2-8-28-18-20-19-17(21(18)12-13-6-4-3-5-7-13)14-9-15(22(24)25)11-16(10-14)23(26)27/h3-7,9-11H,2,8,12H2,1H3
InChIKeySMPYNQHBRAGRJJ-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.31
Rot. Bonds8

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

4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole (PubChem CID 155525706) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
PubChem CID155525706
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C18H17N5O4S/c1-2-8-28-18-20-19-17(21(18)12-13-6-4-3-5-7-13)14-9-15(22(24)25)11-16(10-14)23(26)27/h3-7,9-11H,2,8,12H2,1H3
InChIKeySMPYNQHBRAGRJJ-UHFFFAOYSA-N
XLogP4.31
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-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 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole (CID 155525706) is 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole is CCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole?
The InChIKey is SMPYNQHBRAGRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-2-8-28-18-20-19-17(21(18)12-13-6-4-3-5-7-13)14-9-15(22(24)25)11-16(10-14)23(26)27/h3-7,9-11H,2,8,12H2,1H3.
What are the key properties of 4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole?
4-benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole has a molecular weight of 399.43 g/mol, XLogP of 4.31, 8 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-propylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 155525706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).