ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate

C27H30Cl2N4O3S — CID 42742607

IUPACethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O3S/c1-2-36-26(35)20-13-15-32(16-14-20)24(34)10-6-7-17-37-27-31-30-25(19-8-4-3-5-9-19)33(27)21-11-12-22(28)23(29)18-21/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3
InChIKeyLZYXROZLXRNONQ-UHFFFAOYSA-N
MW561.54 g/mol
LogP6.31
Rot. Bonds10

About ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate

ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate (PubChem CID 42742607) has the molecular formula C27H30Cl2N4O3S and a molecular weight of 561.54 g/mol. Its IUPAC name is ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
PubChem CID42742607
Molecular FormulaC27H30Cl2N4O3S
Molecular Weight561.54 g/mol
Exact Mass560.14
IUPAC Nameethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O3S/c1-2-36-26(35)20-13-15-32(16-14-20)24(34)10-6-7-17-37-27-31-30-25(19-8-4-3-5-9-19)33(27)21-11-12-22(28)23(29)18-21/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3
InChIKeyLZYXROZLXRNONQ-UHFFFAOYSA-N
XLogP6.31
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one
CID 42742605
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 5129784
ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 3322212
5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
CID 42741267
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
ethyl 1-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 3400231
ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42731041
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 3562550
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
CID 42741963
1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4255233
1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3473558

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate (CID 42742607) is ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The InChIKey is LZYXROZLXRNONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3S/c1-2-36-26(35)20-13-15-32(16-14-20)24(34)10-6-7-17-37-27-31-30-25(19-8-4-3-5-9-19)33(27)21-11-12-22(28)23(29)18-21/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3.
What are the key properties of ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate has a molecular weight of 561.54 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).