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

C18H19N5O — CID 3232159

IUPAC1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCc1ccc(-c2n[nH]c(CNC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H19N5O/c1-13-7-9-15(10-8-13)17-21-16(22-23-17)12-20-18(24)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyHNWDXZYWXIWNJW-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.78
Rot. Bonds5

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

1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea (PubChem CID 3232159) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea
PubChem CID3232159
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCc1ccc(-c2n[nH]c(CNC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H19N5O/c1-13-7-9-15(10-8-13)17-21-16(22-23-17)12-20-18(24)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyHNWDXZYWXIWNJW-UHFFFAOYSA-N
XLogP2.78
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea (CID 3232159) is 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea is Cc1ccc(-c2n[nH]c(CNC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The InChIKey is HNWDXZYWXIWNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-13-7-9-15(10-8-13)17-21-16(22-23-17)12-20-18(24)19-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,19,20,24)(H,21,22,23).
What are the key properties of 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea has a molecular weight of 321.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea is sourced from PubChem (CID 3232159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).