4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C12H14Cl2N4S — CID 4725976

IUPAC4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N4S/c1-2-4-10-16-17-12(19)18(10)15-7-8-5-3-6-9(13)11(8)14/h3,5-6,15H,2,4,7H2,1H3,(H,17,19)
InChIKeyCQJSPERKINPFTB-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.94
Rot. Bonds5

About 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725976) has the molecular formula C12H14Cl2N4S and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725976
Molecular FormulaC12H14Cl2N4S
Molecular Weight317.25 g/mol
Exact Mass316.03
IUPAC Name4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N4S/c1-2-4-10-16-17-12(19)18(10)15-7-8-5-3-6-9(13)11(8)14/h3,5-6,15H,2,4,7H2,1H3,(H,17,19)
InChIKeyCQJSPERKINPFTB-UHFFFAOYSA-N
XLogP3.94
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725976) is 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CQJSPERKINPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4S/c1-2-4-10-16-17-12(19)18(10)15-7-8-5-3-6-9(13)11(8)14/h3,5-6,15H,2,4,7H2,1H3,(H,17,19).
What are the key properties of 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 317.25 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).