2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide

C12H13BrN6O3S — CID 2563511

IUPAC2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide
SMILESCn1nnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN6O3S/c1-19-12(16-17-18-19)23-7-11(21)15-14-10(20)6-22-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,20)(H,15,21)
InChIKeyGHGSZGGQOZBJPF-UHFFFAOYSA-N
MW401.25 g/mol
LogP0.29
Rot. Bonds6

About 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide

2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide (PubChem CID 2563511) has the molecular formula C12H13BrN6O3S and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide
PubChem CID2563511
Molecular FormulaC12H13BrN6O3S
Molecular Weight401.25 g/mol
Exact Mass400.00
IUPAC Name2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide
SMILESCn1nnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN6O3S/c1-19-12(16-17-18-19)23-7-11(21)15-14-10(20)6-22-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,20)(H,15,21)
InChIKeyGHGSZGGQOZBJPF-UHFFFAOYSA-N
XLogP0.29
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide?
The IUPAC name of 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide (CID 2563511) is 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide.
What is the SMILES notation for 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide?
The canonical SMILES for 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide is Cn1nnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide?
The InChIKey is GHGSZGGQOZBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6O3S/c1-19-12(16-17-18-19)23-7-11(21)15-14-10(20)6-22-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,20)(H,15,21).
What are the key properties of 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide?
2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide has a molecular weight of 401.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide is sourced from PubChem (CID 2563511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).