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

C16H23N5O2 — CID 53499283

IUPAC1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea
SMILESCC(NC(=O)N(C)CCCOc1ccccc1)c1nncn1C
InChIInChI=1S/C16H23N5O2/c1-13(15-19-17-12-21(15)3)18-16(22)20(2)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,18,22)
InChIKeyJGLHJRKTXNMPNT-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.99
Rot. Bonds7

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

1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea (PubChem CID 53499283) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea
PubChem CID53499283
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea
SMILESCC(NC(=O)N(C)CCCOc1ccccc1)c1nncn1C
InChIInChI=1S/C16H23N5O2/c1-13(15-19-17-12-21(15)3)18-16(22)20(2)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,18,22)
InChIKeyJGLHJRKTXNMPNT-UHFFFAOYSA-N
XLogP1.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea?
The IUPAC name of 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea (CID 53499283) is 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea?
The canonical SMILES for 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea is CC(NC(=O)N(C)CCCOc1ccccc1)c1nncn1C.
What is the InChIKey of 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea?
The InChIKey is JGLHJRKTXNMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-13(15-19-17-12-21(15)3)18-16(22)20(2)10-7-11-23-14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,18,22).
What are the key properties of 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea?
1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea has a molecular weight of 317.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenoxypropyl)urea is sourced from PubChem (CID 53499283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).