4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C26H24ClN5O2S — CID 2207088

IUPAC4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24ClN5O2S/c1-18(19-8-4-2-5-9-19)29-24(33)17-35-26-31-30-23(32(26)22-10-6-3-7-11-22)16-28-25(34)20-12-14-21(27)15-13-20/h2-15,18H,16-17H2,1H3,(H,28,34)(H,29,33)/t18-/m1/s1
InChIKeyBJCAUVAEJVNYDV-GOSISDBHSA-N
MW506.03 g/mol
LogP4.82
Rot. Bonds9

About 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2207088) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2207088
Molecular FormulaC26H24ClN5O2S
Molecular Weight506.03 g/mol
Exact Mass505.13
IUPAC Name4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24ClN5O2S/c1-18(19-8-4-2-5-9-19)29-24(33)17-35-26-31-30-23(32(26)22-10-6-3-7-11-22)16-28-25(34)20-12-14-21(27)15-13-20/h2-15,18H,16-17H2,1H3,(H,28,34)(H,29,33)/t18-/m1/s1
InChIKeyBJCAUVAEJVNYDV-GOSISDBHSA-N
XLogP4.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2993812
4-chloro-N-[[5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2982109
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363844
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112777022
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2207088) is 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is C[C@@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is BJCAUVAEJVNYDV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-18(19-8-4-2-5-9-19)29-24(33)17-35-26-31-30-23(32(26)22-10-6-3-7-11-22)16-28-25(34)20-12-14-21(27)15-13-20/h2-15,18H,16-17H2,1H3,(H,28,34)(H,29,33)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 506.03 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2207088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).