N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide

C14H12BrN7O3S — CID 135429269

IUPACN'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNc1cc(=O)[nH]c2nnc(SCC(=O)NNC(=O)c3ccc(Br)cc3)n12
InChIInChI=1S/C14H12BrN7O3S/c15-8-3-1-7(2-4-8)12(25)19-18-11(24)6-26-14-21-20-13-17-10(23)5-9(16)22(13)14/h1-5H,6,16H2,(H,18,24)(H,19,25)(H,17,20,23)
InChIKeyNSRANTHXVXLEON-UHFFFAOYSA-N
MW438.27 g/mol
LogP0.32
Rot. Bonds4

About N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide

N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide (PubChem CID 135429269) has the molecular formula C14H12BrN7O3S and a molecular weight of 438.27 g/mol. Its IUPAC name is N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
PubChem CID135429269
Molecular FormulaC14H12BrN7O3S
Molecular Weight438.27 g/mol
Exact Mass436.99
IUPAC NameN'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNc1cc(=O)[nH]c2nnc(SCC(=O)NNC(=O)c3ccc(Br)cc3)n12
InChIInChI=1S/C14H12BrN7O3S/c15-8-3-1-7(2-4-8)12(25)19-18-11(24)6-26-14-21-20-13-17-10(23)5-9(16)22(13)14/h1-5H,6,16H2,(H,18,24)(H,19,25)(H,17,20,23)
InChIKeyNSRANTHXVXLEON-UHFFFAOYSA-N
XLogP0.32
TPSA147.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 135429264
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135496660
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135870187
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 135498159
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 171983448
N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636987
N-benzyl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637120
4-bromo-N'-[2-(2-fluorophenyl)sulfanylacetyl]benzohydrazide
CID 2591603
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637121
4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
CID 2437190

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The IUPAC name of N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide (CID 135429269) is N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide is Nc1cc(=O)[nH]c2nnc(SCC(=O)NNC(=O)c3ccc(Br)cc3)n12.
What is the InChIKey of N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The InChIKey is NSRANTHXVXLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN7O3S/c15-8-3-1-7(2-4-8)12(25)19-18-11(24)6-26-14-21-20-13-17-10(23)5-9(16)22(13)14/h1-5H,6,16H2,(H,18,24)(H,19,25)(H,17,20,23).
What are the key properties of N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide has a molecular weight of 438.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide is sourced from PubChem (CID 135429269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).