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

C16H16Cl2N4OS — CID 4726916

IUPAC4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C16H16Cl2N4OS/c1-2-3-15-20-21-16(24)22(15)19-9-11-5-7-14(23-11)12-8-10(17)4-6-13(12)18/h4-8,19H,2-3,9H2,1H3,(H,21,24)
InChIKeyLSYFXCRDVSRNRO-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.20
Rot. Bonds6

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

4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726916) has the molecular formula C16H16Cl2N4OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4726916
Molecular FormulaC16H16Cl2N4OS
Molecular Weight383.30 g/mol
Exact Mass382.04
IUPAC Name4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C16H16Cl2N4OS/c1-2-3-15-20-21-16(24)22(15)19-9-11-5-7-14(23-11)12-8-10(17)4-6-13(12)18/h4-8,19H,2-3,9H2,1H3,(H,21,24)
InChIKeyLSYFXCRDVSRNRO-UHFFFAOYSA-N
XLogP5.20
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4726916) is 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LSYFXCRDVSRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4OS/c1-2-3-15-20-21-16(24)22(15)19-9-11-5-7-14(23-11)12-8-10(17)4-6-13(12)18/h4-8,19H,2-3,9H2,1H3,(H,21,24).
What are the key properties of 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 383.30 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).