2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

C20H20ClFN4S — CID 27080952

IUPAC2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3
InChIKeyRTVQNYPEHOVVBZ-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.30
Rot. Bonds6

About 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione

2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 27080952) has the molecular formula C20H20ClFN4S and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID27080952
Molecular FormulaC20H20ClFN4S
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC Name2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3
InChIKeyRTVQNYPEHOVVBZ-UHFFFAOYSA-N
XLogP5.30
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
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 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione (CID 27080952) is 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccccc2F)n(C2CC2)c1=S.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is RTVQNYPEHOVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4S/c1-24(12-14-6-8-15(21)9-7-14)13-25-20(27)26(16-10-11-16)19(23-25)17-4-2-3-5-18(17)22/h2-9,16H,10-13H2,1H3.
What are the key properties of 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 402.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 27080952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).