1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea

C20H23N5O2 — CID 155568964

IUPAC1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc(Cc2cn(CCNC(=O)Nc3cccc(C)c3)nn2)cc1
InChIInChI=1S/C20H23N5O2/c1-15-4-3-5-17(12-15)22-20(26)21-10-11-25-14-18(23-24-25)13-16-6-8-19(27-2)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,21,22,26)
InChIKeyDOKXCUYOZYJJFG-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea

1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea (PubChem CID 155568964) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea
PubChem CID155568964
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1ccc(Cc2cn(CCNC(=O)Nc3cccc(C)c3)nn2)cc1
InChIInChI=1S/C20H23N5O2/c1-15-4-3-5-17(12-15)22-20(26)21-10-11-25-14-18(23-24-25)13-16-6-8-19(27-2)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,21,22,26)
InChIKeyDOKXCUYOZYJJFG-UHFFFAOYSA-N
XLogP3.01
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea (CID 155568964) is 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea is COc1ccc(Cc2cn(CCNC(=O)Nc3cccc(C)c3)nn2)cc1.
What is the InChIKey of 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is DOKXCUYOZYJJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-15-4-3-5-17(12-15)22-20(26)21-10-11-25-14-18(23-24-25)13-16-6-8-19(27-2)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea?
1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 365.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methoxyphenyl)methyl]triazol-1-yl]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 155568964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).