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

C16H18FN7O2 — CID 75444060

IUPAC1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCC(C)CC(NC(=O)Nc1ccc(F)cc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H18FN7O2/c1-9(2)7-12(15-22-14(24-26-15)13-18-8-19-23-13)21-16(25)20-11-5-3-10(17)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,19,23)(H2,20,21,25)
InChIKeyGPFHDTHWLLSIIO-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.90
Rot. Bonds6

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

1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea (PubChem CID 75444060) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
PubChem CID75444060
Molecular FormulaC16H18FN7O2
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCC(C)CC(NC(=O)Nc1ccc(F)cc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H18FN7O2/c1-9(2)7-12(15-22-14(24-26-15)13-18-8-19-23-13)21-16(25)20-11-5-3-10(17)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,19,23)(H2,20,21,25)
InChIKeyGPFHDTHWLLSIIO-UHFFFAOYSA-N
XLogP2.90
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75453171
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
CID 97349345
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 97241337
3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
CID 97072599
(2S,4S)-2-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]piperidine-4-carboxamide
CID 120639973
1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
CID 75388189
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
CID 154864202
cis-(1S,2R)-2-(5-methylthiophen-2-yl)-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]cyclopropane-1-carboxamide
CID 124840873
6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 97080737
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea (CID 75444060) is 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea is CC(C)CC(NC(=O)Nc1ccc(F)cc1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The InChIKey is GPFHDTHWLLSIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-9(2)7-12(15-22-14(24-26-15)13-18-8-19-23-13)21-16(25)20-11-5-3-10(17)4-6-11/h3-6,8-9,12H,7H2,1-2H3,(H,18,19,23)(H2,20,21,25).
What are the key properties of 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea has a molecular weight of 359.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea is sourced from PubChem (CID 75444060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).