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

C20H23N5O — CID 56518950

IUPAC1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1)c1ccccc1
InChIInChI=1S/C20H23N5O/c1-3-15(16-8-5-4-6-9-16)13-21-20(26)23-18-11-7-10-17(12-18)19-22-14(2)24-25-19/h4-12,15H,3,13H2,1-2H3,(H2,21,23,26)(H,22,24,25)
InChIKeyJKJUKIUAFUTYOS-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.10
Rot. Bonds6

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

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea (PubChem CID 56518950) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
PubChem CID56518950
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1)c1ccccc1
InChIInChI=1S/C20H23N5O/c1-3-15(16-8-5-4-6-9-16)13-21-20(26)23-18-11-7-10-17(12-18)19-22-14(2)24-25-19/h4-12,15H,3,13H2,1-2H3,(H2,21,23,26)(H,22,24,25)
InChIKeyJKJUKIUAFUTYOS-UHFFFAOYSA-N
XLogP4.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylacetamide
CID 122157227
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 54862667
(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 95646211
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
1-(4-hydroxy-2-methylbutan-2-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111926300
2-(2-butan-2-ylphenoxy)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 55826048
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 56519590
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
1-(1-hydroxy-4-methylpentan-3-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111474600
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 110010397
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea?
The IUPAC name of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea (CID 56518950) is 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea.
What is the SMILES notation for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea?
The canonical SMILES for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea is CCC(CNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1)c1ccccc1.
What is the InChIKey of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea?
The InChIKey is JKJUKIUAFUTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-15(16-8-5-4-6-9-16)13-21-20(26)23-18-11-7-10-17(12-18)19-22-14(2)24-25-19/h4-12,15H,3,13H2,1-2H3,(H2,21,23,26)(H,22,24,25).
What are the key properties of 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea?
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea has a molecular weight of 349.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea is sourced from PubChem (CID 56518950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).