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

C18H16ClFN4OS — CID 78655227

IUPACN-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H16ClFN4OS/c1-11(17(25)21-15-6-4-3-5-14(15)19)26-18-23-22-16(24(18)2)12-7-9-13(20)10-8-12/h3-11H,1-2H3,(H,21,25)
InChIKeyUIINARBQYSZIFT-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.39
Rot. Bonds5

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

N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78655227) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID78655227
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC NameN-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H16ClFN4OS/c1-11(17(25)21-15-6-4-3-5-14(15)19)26-18-23-22-16(24(18)2)12-7-9-13(20)10-8-12/h3-11H,1-2H3,(H,21,25)
InChIKeyUIINARBQYSZIFT-UHFFFAOYSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 78655237
(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851959
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500533
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2504503
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770622
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7690519
(2S)-N-(3,5-dichlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895371

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78655227) is N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UIINARBQYSZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-11(17(25)21-15-6-4-3-5-14(15)19)26-18-23-22-16(24(18)2)12-7-9-13(20)10-8-12/h3-11H,1-2H3,(H,21,25).
What are the key properties of N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 390.87 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).