N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17BrClN5OS — CID 6076572

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN5OS/c1-12(13-6-8-15(20)9-7-13)22-23-17(27)11-28-19-25-24-18(26(19)2)14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-12-
InChIKeyJAONIGTXUKSMSO-UUYOSTAYSA-N
MW478.80 g/mol
LogP4.53
Rot. Bonds6

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6076572) has the molecular formula C19H17BrClN5OS and a molecular weight of 478.80 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6076572
Molecular FormulaC19H17BrClN5OS
Molecular Weight478.80 g/mol
Exact Mass477.00
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN5OS/c1-12(13-6-8-15(20)9-7-13)22-23-17(27)11-28-19-25-24-18(26(19)2)14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-12-
InChIKeyJAONIGTXUKSMSO-UUYOSTAYSA-N
XLogP4.53
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6517417
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 3424454
N-[1-(4-bromophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4615810
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6386748
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
N-[1-(3-bromophenyl)ethylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4220440
N-[1-(4-chlorophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3593202
dimethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19728421
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17379544
dimethyl 2-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19728420
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 3787047

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6076572) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JAONIGTXUKSMSO-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H17BrClN5OS/c1-12(13-6-8-15(20)9-7-13)22-23-17(27)11-28-19-25-24-18(26(19)2)14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-12-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.80 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6076572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).