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

C25H25FN6O2S — CID 24540790

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C25H25FN6O2S/c1-15-5-4-6-18(13-15)23-28-30-25(35)31(23)12-11-22(33)27-29-24(34)21-14-16(2)32(17(21)3)20-9-7-19(26)8-10-20/h4-10,13-14H,11-12H2,1-3H3,(H,27,33)(H,29,34)(H,30,35)
InChIKeyQXUJWPIJZXVNGF-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.31
Rot. Bonds6

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

1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide (PubChem CID 24540790) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
PubChem CID24540790
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C25H25FN6O2S/c1-15-5-4-6-18(13-15)23-28-30-25(35)31(23)12-11-22(33)27-29-24(34)21-14-16(2)32(17(21)3)20-9-7-19(26)8-10-20/h4-10,13-14H,11-12H2,1-3H3,(H,27,33)(H,29,34)(H,30,35)
InChIKeyQXUJWPIJZXVNGF-UHFFFAOYSA-N
XLogP4.31
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide (CID 24540790) is 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide?
The InChIKey is QXUJWPIJZXVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-15-5-4-6-18(13-15)23-28-30-25(35)31(23)12-11-22(33)27-29-24(34)21-14-16(2)32(17(21)3)20-9-7-19(26)8-10-20/h4-10,13-14H,11-12H2,1-3H3,(H,27,33)(H,29,34)(H,30,35).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide?
1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide has a molecular weight of 492.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]pyrrole-3-carbohydrazide is sourced from PubChem (CID 24540790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).