1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H20N6O2 — CID 167846028

IUPAC1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCOc1ccc(CC#N)cc1)c1nncn1C
InChIInChI=1S/C16H20N6O2/c1-12(15-21-19-11-22(15)2)20-16(23)18-9-10-24-14-5-3-13(4-6-14)7-8-17/h3-6,11-12H,7,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyOFKZRKMQNCSLPR-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.32
Rot. Bonds7

About 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 167846028) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID167846028
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCOc1ccc(CC#N)cc1)c1nncn1C
InChIInChI=1S/C16H20N6O2/c1-12(15-21-19-11-22(15)2)20-16(23)18-9-10-24-14-5-3-13(4-6-14)7-8-17/h3-6,11-12H,7,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyOFKZRKMQNCSLPR-UHFFFAOYSA-N
XLogP1.32
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95133756
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95192101
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea
CID 75432516
N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62117710
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94120050
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
2-(4-aminophenoxy)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 62119169
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 167846028) is 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCOc1ccc(CC#N)cc1)c1nncn1C.
What is the InChIKey of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OFKZRKMQNCSLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12(15-21-19-11-22(15)2)20-16(23)18-9-10-24-14-5-3-13(4-6-14)7-8-17/h3-6,11-12H,7,9-10H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 328.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 167846028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).