[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea

C20H18FN5O2S — CID 31940051

IUPAC[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C20H18FN5O2S/c21-16-4-2-1-3-15(16)18-24-25-20(26(18)14-9-10-14)29-11-17(27)12-5-7-13(8-6-12)23-19(22)28/h1-8,14H,9-11H2,(H3,22,23,28)
InChIKeyQSODLFRXXXNTQF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.88
Rot. Bonds7

About [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea

[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea (PubChem CID 31940051) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea.

Molecular Properties

Compound Name[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
PubChem CID31940051
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C20H18FN5O2S/c21-16-4-2-1-3-15(16)18-24-25-20(26(18)14-9-10-14)29-11-17(27)12-5-7-13(8-6-12)23-19(22)28/h1-8,14H,9-11H2,(H3,22,23,28)
InChIKeyQSODLFRXXXNTQF-UHFFFAOYSA-N
XLogP3.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea with MolForge

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Related Compounds

N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 55355850
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
5-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4965805
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
N-(3-cyanothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7636513
N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16507100

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea?
The IUPAC name of [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea (CID 31940051) is [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea.
What is the SMILES notation for [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea?
The canonical SMILES for [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea is NC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1.
What is the InChIKey of [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea?
The InChIKey is QSODLFRXXXNTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-16-4-2-1-3-15(16)18-24-25-20(26(18)14-9-10-14)29-11-17(27)12-5-7-13(8-6-12)23-19(22)28/h1-8,14H,9-11H2,(H3,22,23,28).
What are the key properties of [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea?
[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea has a molecular weight of 411.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea is sourced from PubChem (CID 31940051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).