N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C27H22FN7OS — CID 6243844

IUPACN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C27H22FN7OS/c1-19-30-32-27(35(19)24-10-6-3-7-11-24)37-18-25(36)31-29-16-21-17-34(23-8-4-2-5-9-23)33-26(21)20-12-14-22(28)15-13-20/h2-17H,18H2,1H3,(H,31,36)/b29-16+
InChIKeyDWUQVNSJSQCZJB-MUFRIFMGSA-N
MW511.59 g/mol
LogP4.81
Rot. Bonds8

About N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6243844) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6243844
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C27H22FN7OS/c1-19-30-32-27(35(19)24-10-6-3-7-11-24)37-18-25(36)31-29-16-21-17-34(23-8-4-2-5-9-23)33-26(21)20-12-14-22(28)15-13-20/h2-17H,18H2,1H3,(H,31,36)/b29-16+
InChIKeyDWUQVNSJSQCZJB-MUFRIFMGSA-N
XLogP4.81
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6243844) is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DWUQVNSJSQCZJB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-19-30-32-27(35(19)24-10-6-3-7-11-24)37-18-25(36)31-29-16-21-17-34(23-8-4-2-5-9-23)33-26(21)20-12-14-22(28)15-13-20/h2-17H,18H2,1H3,(H,31,36)/b29-16+.
What are the key properties of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 511.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6243844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).