(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H16F2N4OS — CID 8554215

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C18H16F2N4OS/c1-10-3-5-12(6-4-10)16-22-18(24-23-16)26-11(2)17(25)21-13-7-8-14(19)15(20)9-13/h3-9,11H,1-2H3,(H,21,25)(H,22,23,24)/t11-/m0/s1
InChIKeyPDJKZMKQKZAIHM-NSHDSACASA-N
MW374.42 g/mol
LogP4.18
Rot. Bonds5

About (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8554215) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8554215
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C18H16F2N4OS/c1-10-3-5-12(6-4-10)16-22-18(24-23-16)26-11(2)17(25)21-13-7-8-14(19)15(20)9-13/h3-9,11H,1-2H3,(H,21,25)(H,22,23,24)/t11-/m0/s1
InChIKeyPDJKZMKQKZAIHM-NSHDSACASA-N
XLogP4.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554250
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818172
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7538253
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8554215) is (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3)n[nH]2)cc1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PDJKZMKQKZAIHM-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-10-3-5-12(6-4-10)16-22-18(24-23-16)26-11(2)17(25)21-13-7-8-14(19)15(20)9-13/h3-9,11H,1-2H3,(H,21,25)(H,22,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 374.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8554215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).