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

C13H14BrN5O2S — CID 1014782

IUPAC4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
InChIKeySJGVTEGJFJMYJZ-UHFFFAOYSA-N
MW384.26 g/mol
LogP1.44
Rot. Bonds4

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

4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1014782) has the molecular formula C13H14BrN5O2S and a molecular weight of 384.26 g/mol. Its IUPAC name is 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1014782
Molecular FormulaC13H14BrN5O2S
Molecular Weight384.26 g/mol
Exact Mass383.01
IUPAC Name4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
InChIKeySJGVTEGJFJMYJZ-UHFFFAOYSA-N
XLogP1.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1014782) is 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is SJGVTEGJFJMYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 384.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1014782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).