N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H25N5OS — CID 3214558

IUPACN,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2cccnc2)cc1
InChIInChI=1S/C21H25N5OS/c1-4-16-9-11-18(12-10-16)26-20(17-8-7-13-22-14-17)23-24-21(26)28-15-19(27)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyUIGMRVMRIUVRFX-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.85
Rot. Bonds8

About N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3214558) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3214558
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2cccnc2)cc1
InChIInChI=1S/C21H25N5OS/c1-4-16-9-11-18(12-10-16)26-20(17-8-7-13-22-14-17)23-24-21(26)28-15-19(27)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyUIGMRVMRIUVRFX-UHFFFAOYSA-N
XLogP3.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 16526635
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17430114
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 134014695
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
N,N-bis(2-cyanoethyl)-2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30397808
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3214558) is N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2cccnc2)cc1.
What is the InChIKey of N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UIGMRVMRIUVRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-16-9-11-18(12-10-16)26-20(17-8-7-13-22-14-17)23-24-21(26)28-15-19(27)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3214558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).