N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5OS — CID 18275659

IUPACN-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C22H27N5OS/c1-5-27(6-2)18-13-11-17(12-14-18)23-20(28)15-29-22-25-24-21(26(22)4)19-10-8-7-9-16(19)3/h7-14H,5-6,15H2,1-4H3,(H,23,28)
InChIKeyJZLWPXSYRKBULZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.37
Rot. Bonds8

About N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18275659) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18275659
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C22H27N5OS/c1-5-27(6-2)18-13-11-17(12-14-18)23-20(28)15-29-22-25-24-21(26(22)4)19-10-8-7-9-16(19)3/h7-14H,5-6,15H2,1-4H3,(H,23,28)
InChIKeyJZLWPXSYRKBULZ-UHFFFAOYSA-N
XLogP4.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7815706
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3164822
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7434298
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32799074
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
N,N-diethyl-4-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 26899564

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18275659) is N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JZLWPXSYRKBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-27(6-2)18-13-11-17(12-14-18)23-20(28)15-29-22-25-24-21(26(22)4)19-10-8-7-9-16(19)3/h7-14H,5-6,15H2,1-4H3,(H,23,28).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18275659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).