1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea

C19H19N5O2 — CID 2207551

IUPAC1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-13-4-3-5-15(10-13)11-24-12-20-18(23-24)22-19(26)21-17-8-6-16(7-9-17)14(2)25/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyIKAPLSHPXREFFD-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.48
Rot. Bonds5

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

1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea (PubChem CID 2207551) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea
PubChem CID2207551
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-13-4-3-5-15(10-13)11-24-12-20-18(23-24)22-19(26)21-17-8-6-16(7-9-17)14(2)25/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26)
InChIKeyIKAPLSHPXREFFD-UHFFFAOYSA-N
XLogP3.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-4-(tetrazol-1-yl)benzamide
CID 779646
N-(4-acetylphenyl)-4-(1H-tetrazol-1-yl)benzamide
CID 864758
N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6460430
1-(4-Benzoyl-2-methyl-piperazin-1-yl)-2-(4-[1,2,4]triazol-1-yl-phenyl)-ethane-1,2-dione
CID 24994153
N-(4-acetylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 2984874
Methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71457688
4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-YL)amino)-N-methylbenzamide
CID 168267320
4-[[5-amino-1-[2,6-difluoro-3-[(prop-2-enoylamino)methyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168285419
4-[[5-amino-1-[2,6-difluoro-3-[2-(prop-2-enoylamino)ethyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168288884
4-[[5-amino-1-[2,6-difluoro-4-[2-(prop-2-enoylamino)ethyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168291858
4-[[5-amino-1-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-2,6-difluorobenzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168295142
N-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide
CID 1245353

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea (CID 2207551) is 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea is CC(=O)c1ccc(NC(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea?
The InChIKey is IKAPLSHPXREFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13-4-3-5-15(10-13)11-24-12-20-18(23-24)22-19(26)21-17-8-6-16(7-9-17)14(2)25/h3-10,12H,11H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea?
1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea has a molecular weight of 349.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 2207551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).