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

C17H22FN5O2 — CID 138010769

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea
SMILESCc1nc([C@H]2OCC[C@H]2CNC(=O)N[C@H](C)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H22FN5O2/c1-10(12-3-5-14(18)6-4-12)20-17(24)19-9-13-7-8-25-15(13)16-21-11(2)22-23-16/h3-6,10,13,15H,7-9H2,1-2H3,(H2,19,20,24)(H,21,22,23)/t10-,13+,15+/m1/s1
InChIKeyNZGRGINKZLICPN-DGFSRKRXSA-N
MW347.39 g/mol
LogP2.39
Rot. Bonds5

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

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea (PubChem CID 138010769) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea
PubChem CID138010769
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea
SMILESCc1nc([C@H]2OCC[C@H]2CNC(=O)N[C@H](C)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H22FN5O2/c1-10(12-3-5-14(18)6-4-12)20-17(24)19-9-13-7-8-25-15(13)16-21-11(2)22-23-16/h3-6,10,13,15H,7-9H2,1-2H3,(H2,19,20,24)(H,21,22,23)/t10-,13+,15+/m1/s1
InChIKeyNZGRGINKZLICPN-DGFSRKRXSA-N
XLogP2.39
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea (CID 138010769) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea is Cc1nc([C@H]2OCC[C@H]2CNC(=O)N[C@H](C)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea?
The InChIKey is NZGRGINKZLICPN-DGFSRKRXSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10(12-3-5-14(18)6-4-12)20-17(24)19-9-13-7-8-25-15(13)16-21-11(2)22-23-16/h3-6,10,13,15H,7-9H2,1-2H3,(H2,19,20,24)(H,21,22,23)/t10-,13+,15+/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea?
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea has a molecular weight of 347.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea is sourced from PubChem (CID 138010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).