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

C23H19ClN4O2S — CID 4879261

IUPAC2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C23H19ClN4O2S/c1-15(21(25)29)31-23-27-26-22(16-7-9-17(24)10-8-16)28(23)18-11-13-20(14-12-18)30-19-5-3-2-4-6-19/h2-15H,1H3,(H2,25,29)
InChIKeyJIHGEXJBKMXTSN-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.35
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4879261) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4879261
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C23H19ClN4O2S/c1-15(21(25)29)31-23-27-26-22(16-7-9-17(24)10-8-16)28(23)18-11-13-20(14-12-18)30-19-5-3-2-4-6-19/h2-15H,1H3,(H2,25,29)
InChIKeyJIHGEXJBKMXTSN-UHFFFAOYSA-N
XLogP5.35
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 78812053
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2614209
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345
N-(tert-butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2417219
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168533
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4879261) is 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Oc2ccccc2)cc1)C(N)=O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JIHGEXJBKMXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-15(21(25)29)31-23-27-26-22(16-7-9-17(24)10-8-16)28(23)18-11-13-20(14-12-18)30-19-5-3-2-4-6-19/h2-15H,1H3,(H2,25,29).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 450.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4879261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).