5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide

C22H18FN5O3S — CID 24502732

IUPAC5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H18FN5O3S/c1-28-13-24-27-22(28)32-12-14-2-4-16(5-3-14)20(29)25-26-21(30)19-11-10-18(31-19)15-6-8-17(23)9-7-15/h2-11,13H,12H2,1H3,(H,25,29)(H,26,30)
InChIKeyCWULMHLFMSAHOW-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.58
Rot. Bonds6

About 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide

5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide (PubChem CID 24502732) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
PubChem CID24502732
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
SMILESCn1cnnc1SCc1ccc(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C22H18FN5O3S/c1-28-13-24-27-22(28)32-12-14-2-4-16(5-3-14)20(29)25-26-21(30)19-11-10-18(31-19)15-6-8-17(23)9-7-15/h2-11,13H,12H2,1H3,(H,25,29)(H,26,30)
InChIKeyCWULMHLFMSAHOW-UHFFFAOYSA-N
XLogP3.58
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
4-fluoro-N-[3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 24636444
5-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]furan-2-carbohydrazide
CID 31725805
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
1-(3-methylsulfanylpropyl)-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]amino]thiourea
CID 8625599
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239850

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide?
The IUPAC name of 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide (CID 24502732) is 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide?
The canonical SMILES for 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide is Cn1cnnc1SCc1ccc(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide?
The InChIKey is CWULMHLFMSAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-28-13-24-27-22(28)32-12-14-2-4-16(5-3-14)20(29)25-26-21(30)19-11-10-18(31-19)15-6-8-17(23)9-7-15/h2-11,13H,12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide?
5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide has a molecular weight of 451.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide is sourced from PubChem (CID 24502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).