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

C20H20ClFN4S — CID 9285718

IUPAC5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24-19(15-4-6-16(21)7-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-8-17(22)9-3-14/h2-9,18H,10-13H2,1H3
InChIKeyRAZPZXLESRRJHE-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.03
Rot. Bonds6

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

5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9285718) has the molecular formula C20H20ClFN4S and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID9285718
Molecular FormulaC20H20ClFN4S
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC Name5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S
InChIInChI=1S/C20H20ClFN4S/c1-24-19(15-4-6-16(21)7-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-8-17(22)9-3-14/h2-9,18H,10-13H2,1H3
InChIKeyRAZPZXLESRRJHE-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
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 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 9285718) is 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccc(Cl)cc2)nn(CN(Cc2ccc(F)cc2)C2CC2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is RAZPZXLESRRJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4S/c1-24-19(15-4-6-16(21)7-5-15)23-26(20(24)27)13-25(18-10-11-18)12-14-2-8-17(22)9-3-14/h2-9,18H,10-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 402.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9285718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).