1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C14H17F2N5O — CID 96524279

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)NCCc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N5O/c1-10(7-21-9-17-8-19-21)20-14(22)18-5-4-11-6-12(15)2-3-13(11)16/h2-3,6,8-10H,4-5,7H2,1H3,(H2,18,20,22)/t10-/m1/s1
InChIKeyQLXPLOBDOTWNCM-SNVBAGLBSA-N
MW309.32 g/mol
LogP1.49
Rot. Bonds6

About 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 96524279) has the molecular formula C14H17F2N5O and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID96524279
Molecular FormulaC14H17F2N5O
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@H](Cn1cncn1)NC(=O)NCCc1cc(F)ccc1F
InChIInChI=1S/C14H17F2N5O/c1-10(7-21-9-17-8-19-21)20-14(22)18-5-4-11-6-12(15)2-3-13(11)16/h2-3,6,8-10H,4-5,7H2,1H3,(H2,18,20,22)/t10-/m1/s1
InChIKeyQLXPLOBDOTWNCM-SNVBAGLBSA-N
XLogP1.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-difluorophenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524278
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
1-[2-(2,5-difluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111573173
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 56791805
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94057799
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 71981439
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
4-(4-fluorophenyl)-5-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 97050989
2-chloro-4,5-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 91781642
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 75446547
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 96524279) is 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is C[C@H](Cn1cncn1)NC(=O)NCCc1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is QLXPLOBDOTWNCM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F2N5O/c1-10(7-21-9-17-8-19-21)20-14(22)18-5-4-11-6-12(15)2-3-13(11)16/h2-3,6,8-10H,4-5,7H2,1H3,(H2,18,20,22)/t10-/m1/s1.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 309.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 96524279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).