4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide

C17H17BrN6O2S — CID 31598696

IUPAC4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C17H17BrN6O2S/c1-10-3-2-4-11(7-10)15-21-23-17(27)24(15)6-5-14(25)20-22-16(26)13-8-12(18)9-19-13/h2-4,7-9,19H,5-6H2,1H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeyYDMUGFCGOXYCGO-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.86
Rot. Bonds5

About 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 31598696) has the molecular formula C17H17BrN6O2S and a molecular weight of 449.33 g/mol. Its IUPAC name is 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID31598696
Molecular FormulaC17H17BrN6O2S
Molecular Weight449.33 g/mol
Exact Mass448.03
IUPAC Name4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C17H17BrN6O2S/c1-10-3-2-4-11(7-10)15-21-23-17(27)24(15)6-5-14(25)20-22-16(26)13-8-12(18)9-19-13/h2-4,7-9,19H,5-6H2,1H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeyYDMUGFCGOXYCGO-UHFFFAOYSA-N
XLogP2.86
TPSA107.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide (CID 31598696) is 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is YDMUGFCGOXYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O2S/c1-10-3-2-4-11(7-10)15-21-23-17(27)24(15)6-5-14(25)20-22-16(26)13-8-12(18)9-19-13/h2-4,7-9,19H,5-6H2,1H3,(H,20,25)(H,22,26)(H,23,27).
What are the key properties of 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 449.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 31598696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).