3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide

C21H22ClN5O2S — CID 3923639

IUPAC3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
SMILESCCn1c(CCC(=O)Nc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H22ClN5O2S/c1-2-27-18(11-12-19(28)24-17-10-6-7-15(22)13-17)25-26-21(27)30-14-20(29)23-16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,29)(H,24,28)
InChIKeyBGQVUGAXPCJCFU-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.25
Rot. Bonds9

About 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide

3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide (PubChem CID 3923639) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
PubChem CID3923639
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
SMILESCCn1c(CCC(=O)Nc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H22ClN5O2S/c1-2-27-18(11-12-19(28)24-17-10-6-7-15(22)13-17)25-26-21(27)30-14-20(29)23-16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,29)(H,24,28)
InChIKeyBGQVUGAXPCJCFU-UHFFFAOYSA-N
XLogP4.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide with MolForge

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Related Compounds

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 4209739
3-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3346978
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3297534
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333447
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-(4-chlorophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708511
N-[2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3885763
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
N-(3-chlorophenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169039

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide (CID 3923639) is 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide is CCn1c(CCC(=O)Nc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide?
The InChIKey is BGQVUGAXPCJCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-2-27-18(11-12-19(28)24-17-10-6-7-15(22)13-17)25-26-21(27)30-14-20(29)23-16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide?
3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide has a molecular weight of 443.96 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 3923639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).