4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C19H19ClFN3S — CID 40610111

IUPAC4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC[C@H](C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C19H19ClFN3S/c1-3-12(2)13-7-9-14(10-8-13)24-18(22-23-19(24)25)11-15-16(20)5-4-6-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyKEFDPMQTDLAXDC-LBPRGKRZSA-N
MW375.90 g/mol
LogP5.83
Rot. Bonds5

About 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 40610111) has the molecular formula C19H19ClFN3S and a molecular weight of 375.90 g/mol. Its IUPAC name is 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID40610111
Molecular FormulaC19H19ClFN3S
Molecular Weight375.90 g/mol
Exact Mass375.10
IUPAC Name4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC[C@H](C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C19H19ClFN3S/c1-3-12(2)13-7-9-14(10-8-13)24-18(22-23-19(24)25)11-15-16(20)5-4-6-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyKEFDPMQTDLAXDC-LBPRGKRZSA-N
XLogP5.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 40610111) is 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is CC[C@H](C)c1ccc(-n2c(Cc3c(F)cccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KEFDPMQTDLAXDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClFN3S/c1-3-12(2)13-7-9-14(10-8-13)24-18(22-23-19(24)25)11-15-16(20)5-4-6-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 375.90 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-butan-2-yl]phenyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40610111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).