3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide

C25H26ClN5O2S — CID 55949788

IUPAC3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCn2nc(-c3ccc(Cl)cc3)n(CCCC)c2=S)c1
InChIInChI=1S/C25H26ClN5O2S/c1-3-5-14-30-24(19-9-11-20(26)12-10-19)29-31(25(30)34)15-13-22(32)27-17-23(33)28-21-8-6-7-18(4-2)16-21/h2,6-12,16H,3,5,13-15,17H2,1H3,(H,27,32)(H,28,33)
InChIKeyXZBOLCYCFXICAV-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.66
Rot. Bonds10

About 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide

3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide (PubChem CID 55949788) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
PubChem CID55949788
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCn2nc(-c3ccc(Cl)cc3)n(CCCC)c2=S)c1
InChIInChI=1S/C25H26ClN5O2S/c1-3-5-14-30-24(19-9-11-20(26)12-10-19)29-31(25(30)34)15-13-22(32)27-17-23(33)28-21-8-6-7-18(4-2)16-21/h2,6-12,16H,3,5,13-15,17H2,1H3,(H,27,32)(H,28,33)
InChIKeyXZBOLCYCFXICAV-UHFFFAOYSA-N
XLogP4.66
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanamide
CID 26720372
1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide
CID 24632299
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
N-[2-(3-ethynylanilino)-2-oxoethyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55834895
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111197480
1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
CID 49328885
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]acetamide
CID 111351940
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
CID 55836397
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide (CID 55949788) is 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide is C#Cc1cccc(NC(=O)CNC(=O)CCn2nc(-c3ccc(Cl)cc3)n(CCCC)c2=S)c1.
What is the InChIKey of 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The InChIKey is XZBOLCYCFXICAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-3-5-14-30-24(19-9-11-20(26)12-10-19)29-31(25(30)34)15-13-22(32)27-17-23(33)28-21-8-6-7-18(4-2)16-21/h2,6-12,16H,3,5,13-15,17H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide has a molecular weight of 496.04 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 55949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).