1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C16H23N5O2 — CID 53498635

IUPAC1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc(C)cc1C(C)NC(=O)NCCCn1cncn1
InChIInChI=1S/C16H23N5O2/c1-12-5-6-15(23-3)14(9-12)13(2)20-16(22)18-7-4-8-21-11-17-10-19-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H2,18,20,22)
InChIKeyLBJZQBJJJSESKZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.05
Rot. Bonds7

About 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 53498635) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID53498635
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc(C)cc1C(C)NC(=O)NCCCn1cncn1
InChIInChI=1S/C16H23N5O2/c1-12-5-6-15(23-3)14(9-12)13(2)20-16(22)18-7-4-8-21-11-17-10-19-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H2,18,20,22)
InChIKeyLBJZQBJJJSESKZ-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 53498635) is 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is COc1ccc(C)cc1C(C)NC(=O)NCCCn1cncn1.
What is the InChIKey of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is LBJZQBJJJSESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-5-6-15(23-3)14(9-12)13(2)20-16(22)18-7-4-8-21-11-17-10-19-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 317.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 53498635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).