N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H14ClF3N4OS2 — CID 24608025

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2cccs2)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4OS2/c1-10(16(27)23-14-6-4-11(19)9-13(14)18(20,21)22)29-17-24-15(25-26-17)7-5-12-3-2-8-28-12/h2-10H,1H3,(H,23,27)(H,24,25,26)/b7-5+
InChIKeyFRPVBPUKNZMUSC-FNORWQNLSA-N
MW458.92 g/mol
LogP5.83
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24608025) has the molecular formula C18H14ClF3N4OS2 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24608025
Molecular FormulaC18H14ClF3N4OS2
Molecular Weight458.92 g/mol
Exact Mass458.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2cccs2)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4OS2/c1-10(16(27)23-14-6-4-11(19)9-13(14)18(20,21)22)29-17-24-15(25-26-17)7-5-12-3-2-8-28-12/h2-10H,1H3,(H,23,27)(H,24,25,26)/b7-5+
InChIKeyFRPVBPUKNZMUSC-FNORWQNLSA-N
XLogP5.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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CID 40919726
N-(2,5-difluorophenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(5-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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CID 40665594
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24608025) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(/C=C/c2cccs2)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FRPVBPUKNZMUSC-FNORWQNLSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS2/c1-10(16(27)23-14-6-4-11(19)9-13(14)18(20,21)22)29-17-24-15(25-26-17)7-5-12-3-2-8-28-12/h2-10H,1H3,(H,23,27)(H,24,25,26)/b7-5+.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 458.92 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24608025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).