4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C16H15ClN4OS — CID 175595539

IUPAC4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-9,18H,10-11H2,(H,20,23)
InChIKeyQVOVBMPZDRMCKX-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.92
Rot. Bonds6

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

4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 175595539) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID175595539
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1NCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-9,18H,10-11H2,(H,20,23)
InChIKeyQVOVBMPZDRMCKX-UHFFFAOYSA-N
XLogP3.92
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.92
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-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 175595539) is 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1NCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QVOVBMPZDRMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-13-8-6-12(7-9-13)10-18-21-15(19-20-16(21)23)11-22-14-4-2-1-3-5-14/h1-9,18H,10-11H2,(H,20,23).
What are the key properties of 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 346.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 175595539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).