1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea

C24H20F2N6O3S — CID 5178658

IUPAC1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc(F)c1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20F2N6O3S/c1-15(27-23(33)28-19-4-2-3-18(26)13-19)22-29-30-24(36-14-16-5-7-17(25)8-6-16)31(22)20-9-11-21(12-10-20)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33)
InChIKeyVPMMULLJVZGHSZ-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.63
Rot. Bonds8

About 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea

1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 5178658) has the molecular formula C24H20F2N6O3S and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID5178658
Molecular FormulaC24H20F2N6O3S
Molecular Weight510.53 g/mol
Exact Mass510.13
IUPAC Name1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc(F)c1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20F2N6O3S/c1-15(27-23(33)28-19-4-2-3-18(26)13-19)22-29-30-24(36-14-16-5-7-17(25)8-6-16)31(22)20-9-11-21(12-10-20)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33)
InChIKeyVPMMULLJVZGHSZ-UHFFFAOYSA-N
XLogP5.63
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3666577
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886
1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746808
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
1-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 4656341
ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 42748705
2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745891
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide
CID 42745877
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42745864
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748658
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 42745879
1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746817

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 5178658) is 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is CC(NC(=O)Nc1cccc(F)c1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is VPMMULLJVZGHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O3S/c1-15(27-23(33)28-19-4-2-3-18(26)13-19)22-29-30-24(36-14-16-5-7-17(25)8-6-16)31(22)20-9-11-21(12-10-20)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33).
What are the key properties of 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 510.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 5178658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).