1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea

C19H20FN5OS — CID 46354933

IUPAC1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H20FN5OS/c1-27-16-4-2-3-15(12-16)22-19(26)21-10-9-17-23-18(25-24-17)11-13-5-7-14(20)8-6-13/h2-8,12H,9-11H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyGKILHOBOPSOFOI-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea

1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 46354933) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID46354933
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C19H20FN5OS/c1-27-16-4-2-3-15(12-16)22-19(26)21-10-9-17-23-18(25-24-17)11-13-5-7-14(20)8-6-13/h2-8,12H,9-11H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyGKILHOBOPSOFOI-UHFFFAOYSA-N
XLogP3.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (CID 46354933) is 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is GKILHOBOPSOFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-27-16-4-2-3-15(12-16)22-19(26)21-10-9-17-23-18(25-24-17)11-13-5-7-14(20)8-6-13/h2-8,12H,9-11H2,1H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 385.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).