2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

C26H24Cl2N6O3S — CID 135619867

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Sc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C26H24Cl2N6O3S/c1-16(25(36)32-30-14-17-12-21(28)24(35)22(13-17)37-2)38-26-33-31-23(34(26)20-6-4-3-5-7-20)15-29-19-10-8-18(27)9-11-19/h3-14,16,29,35H,15H2,1-2H3,(H,32,36)/b30-14+
InChIKeyXUSAZYBIXDKHDA-AMVVHIIESA-N
MW571.49 g/mol
LogP5.53
Rot. Bonds10

About 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135619867) has the molecular formula C26H24Cl2N6O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
PubChem CID135619867
Molecular FormulaC26H24Cl2N6O3S
Molecular Weight571.49 g/mol
Exact Mass570.10
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)Sc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C26H24Cl2N6O3S/c1-16(25(36)32-30-14-17-12-21(28)24(35)22(13-17)37-2)38-26-33-31-23(34(26)20-6-4-3-5-7-20)15-29-19-10-8-18(27)9-11-19/h3-14,16,29,35H,15H2,1-2H3,(H,32,36)/b30-14+
InChIKeyXUSAZYBIXDKHDA-AMVVHIIESA-N
XLogP5.53
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6018942
N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3406916
(2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136774328
(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135851757
(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]propanamide
CID 136774334
N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3426650
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135782042
(2S)-N-[(Z)-benzylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51389017
(2S)-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 129439490
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 5216311
(2R)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 137195454
(2R)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 98310630

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (CID 135619867) is 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)C(C)Sc2nnc(CNc3ccc(Cl)cc3)n2-c2ccccc2)cc(Cl)c1O.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is XUSAZYBIXDKHDA-AMVVHIIESA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S/c1-16(25(36)32-30-14-17-12-21(28)24(35)22(13-17)37-2)38-26-33-31-23(34(26)20-6-4-3-5-7-20)15-29-19-10-8-18(27)9-11-19/h3-14,16,29,35H,15H2,1-2H3,(H,32,36)/b30-14+.
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 571.49 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135619867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).