3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C28H26ClN7O2S — CID 21379380

IUPAC3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)nnc1C(C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H26ClN7O2S/c1-3-16-36-26(19(2)30-27(38)20-8-7-9-21(29)17-20)34-35-28(36)39-18-25(37)31-22-12-14-24(15-13-22)33-32-23-10-5-4-6-11-23/h3-15,17,19H,1,16,18H2,2H3,(H,30,38)(H,31,37)/b33-32+
InChIKeyFRGCCCGEWYICIC-ULIFNZDWSA-N
MW560.08 g/mol
LogP6.75
Rot. Bonds11

About 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 21379380) has the molecular formula C28H26ClN7O2S and a molecular weight of 560.08 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID21379380
Molecular FormulaC28H26ClN7O2S
Molecular Weight560.08 g/mol
Exact Mass559.16
IUPAC Name3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)nnc1C(C)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C28H26ClN7O2S/c1-3-16-36-26(19(2)30-27(38)20-8-7-9-21(29)17-20)34-35-28(36)39-18-25(37)31-22-12-14-24(15-13-22)33-32-23-10-5-4-6-11-23/h3-15,17,19H,1,16,18H2,2H3,(H,30,38)(H,31,37)/b33-32+
InChIKeyFRGCCCGEWYICIC-ULIFNZDWSA-N
XLogP6.75
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379312
3-chloro-N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379336
3-chloro-N-[1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379328
N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
CID 21379352
2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124559116
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379165
N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
CID 2983659
3-chloro-N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379327
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126364929
3-methyl-N-[(1R)-1-[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126358174
4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361862
N-[(1S)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356357

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 21379380) is 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)nnc1C(C)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is FRGCCCGEWYICIC-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H26ClN7O2S/c1-3-16-36-26(19(2)30-27(38)20-8-7-9-21(29)17-20)34-35-28(36)39-18-25(37)31-22-12-14-24(15-13-22)33-32-23-10-5-4-6-11-23/h3-15,17,19H,1,16,18H2,2H3,(H,30,38)(H,31,37)/b33-32+.
What are the key properties of 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 560.08 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 21379380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).