1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea

C14H15F2N5OS — CID 71857866

IUPAC1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1nncn1C1CC1)Nc1cccc(SC(F)F)c1
InChIInChI=1S/C14H15F2N5OS/c15-13(16)23-11-3-1-2-9(6-11)19-14(22)17-7-12-20-18-8-21(12)10-4-5-10/h1-3,6,8,10,13H,4-5,7H2,(H2,17,19,22)
InChIKeyQBSBYAWWGAYBRS-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.25
Rot. Bonds6

About 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea

1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea (PubChem CID 71857866) has the molecular formula C14H15F2N5OS and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea
PubChem CID71857866
Molecular FormulaC14H15F2N5OS
Molecular Weight339.37 g/mol
Exact Mass339.10
IUPAC Name1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1nncn1C1CC1)Nc1cccc(SC(F)F)c1
InChIInChI=1S/C14H15F2N5OS/c15-13(16)23-11-3-1-2-9(6-11)19-14(22)17-7-12-20-18-8-21(12)10-4-5-10/h1-3,6,8,10,13H,4-5,7H2,(H2,17,19,22)
InChIKeyQBSBYAWWGAYBRS-UHFFFAOYSA-N
XLogP3.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea (CID 71857866) is 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea is O=C(NCc1nncn1C1CC1)Nc1cccc(SC(F)F)c1.
What is the InChIKey of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea?
The InChIKey is QBSBYAWWGAYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5OS/c15-13(16)23-11-3-1-2-9(6-11)19-14(22)17-7-12-20-18-8-21(12)10-4-5-10/h1-3,6,8,10,13H,4-5,7H2,(H2,17,19,22).
What are the key properties of 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea?
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea has a molecular weight of 339.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 71857866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).