3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide

C12H13BrN6OS — CID 102774921

IUPAC3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2nnnn2C2CC2)c(Br)c1
InChIInChI=1S/C12H13BrN6OS/c13-10-5-7(11(20)15-14)1-2-8(10)6-21-12-16-17-18-19(12)9-3-4-9/h1-2,5,9H,3-4,6,14H2,(H,15,20)
InChIKeyDKICTNXXBPHCOA-UHFFFAOYSA-N
MW369.25 g/mol
LogP1.67
Rot. Bonds5

About 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide

3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide (PubChem CID 102774921) has the molecular formula C12H13BrN6OS and a molecular weight of 369.25 g/mol. Its IUPAC name is 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
PubChem CID102774921
Molecular FormulaC12H13BrN6OS
Molecular Weight369.25 g/mol
Exact Mass368.01
IUPAC Name3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2nnnn2C2CC2)c(Br)c1
InChIInChI=1S/C12H13BrN6OS/c13-10-5-7(11(20)15-14)1-2-8(10)6-21-12-16-17-18-19(12)9-3-4-9/h1-2,5,9H,3-4,6,14H2,(H,15,20)
InChIKeyDKICTNXXBPHCOA-UHFFFAOYSA-N
XLogP1.67
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide (CID 102774921) is 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(CSc2nnnn2C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is DKICTNXXBPHCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6OS/c13-10-5-7(11(20)15-14)1-2-8(10)6-21-12-16-17-18-19(12)9-3-4-9/h1-2,5,9H,3-4,6,14H2,(H,15,20).
What are the key properties of 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide?
3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 369.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 102774921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).