3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

C19H21N5O2 — CID 46997417

IUPAC3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C19H21N5O2/c1-24(13-15-8-10-16(26-2)11-9-15)19(25)21-18-20-17(22-23-18)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyYDCMKIAYSYGNNH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.07
Rot. Bonds6

About 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 46997417) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID46997417
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C19H21N5O2/c1-24(13-15-8-10-16(26-2)11-9-15)19(25)21-18-20-17(22-23-18)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyYDCMKIAYSYGNNH-UHFFFAOYSA-N
XLogP3.07
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
2-(1H-indol-3-yl)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71709801
(3S)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 97265889
3-[2-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86988400
3-(1-ethyl-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 46988695
5-benzyl-N-methyl-1H-1,2,4-triazol-3-amine
CID 172619623
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71702594
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
2-anilino-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 60683095
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
N-benzyl-3-[2-(4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 109020403

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 46997417) is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is YDCMKIAYSYGNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-24(13-15-8-10-16(26-2)11-9-15)19(25)21-18-20-17(22-23-18)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 351.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 46997417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).