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

C23H20BrN5OS — CID 25393999

IUPAC(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H20BrN5OS/c1-15-5-3-4-6-20(15)29-21(17-11-13-25-14-12-17)27-28-23(29)31-16(2)22(30)26-19-9-7-18(24)8-10-19/h3-14,16H,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyIRUIFQJTOHUVNT-INIZCTEOSA-N
MW494.42 g/mol
LogP5.52
Rot. Bonds6

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

(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25393999) has the molecular formula C23H20BrN5OS and a molecular weight of 494.42 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25393999
Molecular FormulaC23H20BrN5OS
Molecular Weight494.42 g/mol
Exact Mass493.06
IUPAC Name(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1
InChIInChI=1S/C23H20BrN5OS/c1-15-5-3-4-6-20(15)29-21(17-11-13-25-14-12-17)27-28-23(29)31-16(2)22(30)26-19-9-7-18(24)8-10-19/h3-14,16H,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyIRUIFQJTOHUVNT-INIZCTEOSA-N
XLogP5.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55317528
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 2079710
N-[4-[(2R)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 41030795
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503503
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16536264
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2604347
1-(azepan-1-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55418661
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2340791

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25393999) is (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IRUIFQJTOHUVNT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20BrN5OS/c1-15-5-3-4-6-20(15)29-21(17-11-13-25-14-12-17)27-28-23(29)31-16(2)22(30)26-19-9-7-18(24)8-10-19/h3-14,16H,1-2H3,(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 494.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25393999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).