[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

C29H30ClN5OS — CID 83282249

IUPAC[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cccc(CSc3nnc(Cc4ccccc4)n3-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C29H30ClN5OS/c1-2-33-14-16-34(17-15-33)28(36)24-11-6-10-23(18-24)21-37-29-32-31-27(19-22-8-4-3-5-9-22)35(29)26-13-7-12-25(30)20-26/h3-13,18,20H,2,14-17,19,21H2,1H3
InChIKeyFULSIUHLVSQZEW-UHFFFAOYSA-N
MW532.11 g/mol
LogP5.58
Rot. Bonds8

About [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 83282249) has the molecular formula C29H30ClN5OS and a molecular weight of 532.11 g/mol. Its IUPAC name is [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID83282249
Molecular FormulaC29H30ClN5OS
Molecular Weight532.11 g/mol
Exact Mass531.19
IUPAC Name[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cccc(CSc3nnc(Cc4ccccc4)n3-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C29H30ClN5OS/c1-2-33-14-16-34(17-15-33)28(36)24-11-6-10-23(18-24)21-37-29-32-31-27(19-22-8-4-3-5-9-22)35(29)26-13-7-12-25(30)20-26/h3-13,18,20H,2,14-17,19,21H2,1H3
InChIKeyFULSIUHLVSQZEW-UHFFFAOYSA-N
XLogP5.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 83286480
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
(2S)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 25392553
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 3140112
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3611680
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 4303313

Frequently Asked Questions

What is the IUPAC name of [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 83282249) is [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cccc(CSc3nnc(Cc4ccccc4)n3-c3cccc(Cl)c3)c2)CC1.
What is the InChIKey of [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is FULSIUHLVSQZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5OS/c1-2-33-14-16-34(17-15-33)28(36)24-11-6-10-23(18-24)21-37-29-32-31-27(19-22-8-4-3-5-9-22)35(29)26-13-7-12-25(30)20-26/h3-13,18,20H,2,14-17,19,21H2,1H3.
What are the key properties of [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
[3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 532.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 83282249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).