1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C14H18FN5O — CID 51081807

IUPAC1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccccc1F
InChIInChI=1S/C14H18FN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21)
InChIKeyYJLVRQBHNXWIQP-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.87
Rot. Bonds6

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

1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 51081807) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID51081807
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccccc1F
InChIInChI=1S/C14H18FN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21)
InChIKeyYJLVRQBHNXWIQP-UHFFFAOYSA-N
XLogP1.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(Trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-1-acetamide
CID 3299775
5-(4-Fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947163
5-(4-Fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3345560
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 11957302
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 24794018
N-(2-phenylcyclopropyl)-4-(1H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 45269947
N-(2,5-difluorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3836485
5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 585531
2-(3-nitro-1,2,4-triazol-1-yl)-N-(1-phenylethyl)acetamide
CID 2861353
N-(4-methylbenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3457277
5-Ethyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3836565
7-(4-Fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 4418767

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 51081807) is 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is CC(NC(=O)NCCCn1cncn1)c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is YJLVRQBHNXWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 291.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 51081807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).