4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C18H16BrN5O3S — CID 3168894

IUPAC4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C18H16BrN5O3S/c1-24-16(11-4-8-14(25)9-5-11)21-23-18(24)28-10-15(26)20-22-17(27)12-2-6-13(19)7-3-12/h2-9,25H,10H2,1H3,(H,20,26)(H,22,27)
InChIKeyOHISKZPPDSMJII-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.50
Rot. Bonds5

About 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3168894) has the molecular formula C18H16BrN5O3S and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID3168894
Molecular FormulaC18H16BrN5O3S
Molecular Weight462.33 g/mol
Exact Mass461.02
IUPAC Name4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C18H16BrN5O3S/c1-24-16(11-4-8-14(25)9-5-11)21-23-18(24)28-10-15(26)20-22-17(27)12-2-6-13(19)7-3-12/h2-9,25H,10H2,1H3,(H,20,26)(H,22,27)
InChIKeyOHISKZPPDSMJII-UHFFFAOYSA-N
XLogP2.50
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3168894) is 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is OHISKZPPDSMJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3S/c1-24-16(11-4-8-14(25)9-5-11)21-23-18(24)28-10-15(26)20-22-17(27)12-2-6-13(19)7-3-12/h2-9,25H,10H2,1H3,(H,20,26)(H,22,27).
What are the key properties of 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 462.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3168894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).