1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H23N5O2 — CID 95273150

IUPAC1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(OCCCNC(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-4-9-17-16(22)19-13(2)15-20-18-11-21(15)3/h5-8,11,13H,4,9-10H2,1-3H3,(H2,17,19,22)/t13-/m0/s1
InChIKeyFHFMOLVBLIHBRW-ZDUSSCGKSA-N
MW317.39 g/mol
LogP1.95
Rot. Bonds7

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

1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95273150) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95273150
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(OCCCNC(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-4-9-17-16(22)19-13(2)15-20-18-11-21(15)3/h5-8,11,13H,4,9-10H2,1-3H3,(H2,17,19,22)/t13-/m0/s1
InChIKeyFHFMOLVBLIHBRW-ZDUSSCGKSA-N
XLogP1.95
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 167846028
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94120050
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
CID 108881262
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
CID 95636183
N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62117710
2-(4-aminophenoxy)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 62119169
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119868

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95273150) is 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is Cc1ccc(OCCCNC(=O)N[C@@H](C)c2nncn2C)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is FHFMOLVBLIHBRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-4-9-17-16(22)19-13(2)15-20-18-11-21(15)3/h5-8,11,13H,4,9-10H2,1-3H3,(H2,17,19,22)/t13-/m0/s1.
What are the key properties of 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95273150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).