2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione

C22H24F2N4S — CID 2379886

IUPAC2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCCCN(CC1CC1)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S
InChIInChI=1S/C22H24F2N4S/c1-2-12-26(14-16-8-9-16)15-27-22(29)28(20-11-10-18(23)13-19(20)24)21(25-27)17-6-4-3-5-7-17/h3-7,10-11,13,16H,2,8-9,12,14-15H2,1H3
InChIKeyXRZHEBPKIZEQGH-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.43
Rot. Bonds8

About 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione

2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 2379886) has the molecular formula C22H24F2N4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
PubChem CID2379886
Molecular FormulaC22H24F2N4S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCCCN(CC1CC1)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S
InChIInChI=1S/C22H24F2N4S/c1-2-12-26(14-16-8-9-16)15-27-22(29)28(20-11-10-18(23)13-19(20)24)21(25-27)17-6-4-3-5-7-17/h3-7,10-11,13,16H,2,8-9,12,14-15H2,1H3
InChIKeyXRZHEBPKIZEQGH-UHFFFAOYSA-N
XLogP5.43
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.43
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-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione (CID 2379886) is 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione is CCCN(CC1CC1)Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S.
What is the InChIKey of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is XRZHEBPKIZEQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4S/c1-2-12-26(14-16-8-9-16)15-27-22(29)28(20-11-10-18(23)13-19(20)24)21(25-27)17-6-4-3-5-7-17/h3-7,10-11,13,16H,2,8-9,12,14-15H2,1H3.
What are the key properties of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 414.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2379886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).