2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide

C19H15Cl2F3N4OS — CID 55421914

IUPAC2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N4OS/c1-10(17(29)25-15-8-7-11(20)9-13(15)19(22,23)24)30-18-27-26-16(28(18)2)12-5-3-4-6-14(12)21/h3-10H,1-2H3,(H,25,29)
InChIKeyBBBRTHRUCARYPL-UHFFFAOYSA-N
MW475.32 g/mol
LogP5.93
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 55421914) has the molecular formula C19H15Cl2F3N4OS and a molecular weight of 475.32 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID55421914
Molecular FormulaC19H15Cl2F3N4OS
Molecular Weight475.32 g/mol
Exact Mass474.03
IUPAC Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H15Cl2F3N4OS/c1-10(17(29)25-15-8-7-11(20)9-13(15)19(22,23)24)30-18-27-26-16(28(18)2)12-5-3-4-6-14(12)21/h3-10H,1-2H3,(H,25,29)
InChIKeyBBBRTHRUCARYPL-UHFFFAOYSA-N
XLogP5.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
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N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
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(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 30604436
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (CID 55421914) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is CC(Sc1nnc(-c2ccccc2Cl)n1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BBBRTHRUCARYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4OS/c1-10(17(29)25-15-8-7-11(20)9-13(15)19(22,23)24)30-18-27-26-16(28(18)2)12-5-3-4-6-14(12)21/h3-10H,1-2H3,(H,25,29).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 475.32 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55421914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).