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

C19H18BrN5O3S — CID 1147211

IUPAC4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C19H18BrN5O3S/c1-2-25-17(12-5-9-15(26)10-6-12)22-24-19(25)29-11-16(27)21-23-18(28)13-3-7-14(20)8-4-13/h3-10,26H,2,11H2,1H3,(H,21,27)(H,23,28)
InChIKeyFEELMAPXHXDSSR-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.99
Rot. Bonds6

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

4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 1147211) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID1147211
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC Name4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C19H18BrN5O3S/c1-2-25-17(12-5-9-15(26)10-6-12)22-24-19(25)29-11-16(27)21-23-18(28)13-3-7-14(20)8-4-13/h3-10,26H,2,11H2,1H3,(H,21,27)(H,23,28)
InChIKeyFEELMAPXHXDSSR-UHFFFAOYSA-N
XLogP2.99
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.99
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-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 1147211) is 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is FEELMAPXHXDSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c1-2-25-17(12-5-9-15(26)10-6-12)22-24-19(25)29-11-16(27)21-23-18(28)13-3-7-14(20)8-4-13/h3-10,26H,2,11H2,1H3,(H,21,27)(H,23,28).
What are the key properties of 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 476.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1147211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).