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

C16H23N5O2 — CID 51084709

IUPAC1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc(CN(C)C(=O)NC(C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-5-23-14-8-6-13(7-9-14)10-20(3)16(22)18-12(2)15-19-17-11-21(15)4/h6-9,11-12H,5,10H2,1-4H3,(H,18,22)
InChIKeyGAKFZTDKNZVLBQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.12
Rot. Bonds6

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

1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 51084709) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID51084709
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc(CN(C)C(=O)NC(C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-5-23-14-8-6-13(7-9-14)10-20(3)16(22)18-12(2)15-19-17-11-21(15)4/h6-9,11-12H,5,10H2,1-4H3,(H,18,22)
InChIKeyGAKFZTDKNZVLBQ-UHFFFAOYSA-N
XLogP2.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 51084709) is 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CCOc1ccc(CN(C)C(=O)NC(C)c2nncn2C)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is GAKFZTDKNZVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-5-23-14-8-6-13(7-9-14)10-20(3)16(22)18-12(2)15-19-17-11-21(15)4/h6-9,11-12H,5,10H2,1-4H3,(H,18,22).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 317.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 51084709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).