2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C24H24ClN5OS — CID 3138558

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H24ClN5OS/c1-3-30-22(15-26-19-13-11-18(25)12-14-19)28-29-24(30)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-20(17)21/h4-14,16,26H,3,15H2,1-2H3,(H,27,31)
InChIKeySGAHZDMHOQPWNE-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.84
Rot. Bonds8

About 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 3138558) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID3138558
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C24H24ClN5OS/c1-3-30-22(15-26-19-13-11-18(25)12-14-19)28-29-24(30)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-20(17)21/h4-14,16,26H,3,15H2,1-2H3,(H,27,31)
InChIKeySGAHZDMHOQPWNE-UHFFFAOYSA-N
XLogP5.84
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
(2S)-2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1206585
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138235
(2R)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1143147
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1164213
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 16535787
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40614354
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167221

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 3138558) is 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is CCn1c(CNc2ccc(Cl)cc2)nnc1SC(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is SGAHZDMHOQPWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-3-30-22(15-26-19-13-11-18(25)12-14-19)28-29-24(30)32-16(2)23(31)27-21-10-6-8-17-7-4-5-9-20(17)21/h4-14,16,26H,3,15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 466.01 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 3138558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).