2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide

C20H23N5O3S2 — CID 70682109

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N5O3S2/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)29-14-19(26)22-16-9-11-17(12-10-16)30(2,27)28/h4-12,21H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyCPHAXASSDXNLTO-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.04
Rot. Bonds9

About 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 70682109) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID70682109
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N5O3S2/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)29-14-19(26)22-16-9-11-17(12-10-16)30(2,27)28/h4-12,21H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyCPHAXASSDXNLTO-UHFFFAOYSA-N
XLogP3.04
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 2046148
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4881892
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342
N-(2-fluorophenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308647
N-(4-fluorophenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308754
N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308929
N-cyclohexyl-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309158

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (CID 70682109) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is CPHAXASSDXNLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-3-25-18(13-21-15-7-5-4-6-8-15)23-24-20(25)29-14-19(26)22-16-9-11-17(12-10-16)30(2,27)28/h4-12,21H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 70682109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).