3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole

C16H11Cl2N5O4S — CID 155514240

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2N5O4S/c1-21-15(10-5-11(22(24)25)7-12(6-10)23(26)27)19-20-16(21)28-8-9-2-3-13(17)14(18)4-9/h2-7H,8H2,1H3
InChIKeyGQARDVLBHOQKSS-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.90
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (PubChem CID 155514240) has the molecular formula C16H11Cl2N5O4S and a molecular weight of 440.27 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
PubChem CID155514240
Molecular FormulaC16H11Cl2N5O4S
Molecular Weight440.27 g/mol
Exact Mass438.99
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11Cl2N5O4S/c1-21-15(10-5-11(22(24)25)7-12(6-10)23(26)27)19-20-16(21)28-8-9-2-3-13(17)14(18)4-9/h2-7H,8H2,1H3
InChIKeyGQARDVLBHOQKSS-UHFFFAOYSA-N
XLogP4.90
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (CID 155514240) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is GQARDVLBHOQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O4S/c1-21-15(10-5-11(22(24)25)7-12(6-10)23(26)27)19-20-16(21)28-8-9-2-3-13(17)14(18)4-9/h2-7H,8H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 440.27 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 155514240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).