N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C21H23N5O2S — CID 9345312

IUPACN,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C21H23N5O2S/c1-3-25(4-2)20(28)16-9-8-10-17(13-16)23-19(27)14-29-21-24-22-15-26(21)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3,(H,23,27)
InChIKeyXDDBJZSDKQEKHM-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.48
Rot. Bonds8

About N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 9345312) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID9345312
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C21H23N5O2S/c1-3-25(4-2)20(28)16-9-8-10-17(13-16)23-19(27)14-29-21-24-22-15-26(21)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3,(H,23,27)
InChIKeyXDDBJZSDKQEKHM-UHFFFAOYSA-N
XLogP3.48
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-ethyl-N-(2-ethylbutyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 52723556
N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 51326113
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
CID 55513921

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 9345312) is N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCN(CC)C(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is XDDBJZSDKQEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-25(4-2)20(28)16-9-8-10-17(13-16)23-19(27)14-29-21-24-22-15-26(21)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3,(H,23,27).
What are the key properties of N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 9345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).