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

C20H20ClFN4OS — CID 7690519

IUPAC(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C)c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4OS/c1-12(14-8-10-15(22)11-9-14)23-19(27)13(2)28-20-25-24-18(26(20)3)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,23,27)/t12-,13+/m0/s1
InChIKeyUTLLOYMYIMSAKC-QWHCGFSZSA-N
MW418.93 g/mol
LogP4.63
Rot. Bonds6

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

(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7690519) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7690519
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C)c1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4OS/c1-12(14-8-10-15(22)11-9-14)23-19(27)13(2)28-20-25-24-18(26(20)3)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,23,27)/t12-,13+/m0/s1
InChIKeyUTLLOYMYIMSAKC-QWHCGFSZSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815480
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897361
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7690491
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784598
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 7690519) is (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is UTLLOYMYIMSAKC-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-12(14-8-10-15(22)11-9-14)23-19(27)13(2)28-20-25-24-18(26(20)3)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,23,27)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 418.93 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7690519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).