1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C25H25N5O — CID 78871257

IUPAC1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H25N5O/c1-19(21-12-14-24(15-13-21)30-18-26-17-27-30)28-25(31)29(2)16-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,17-19H,16H2,1-2H3,(H,28,31)
InChIKeyMDHDIZLUXOSNDB-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.84
Rot. Bonds6

About 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 78871257) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID78871257
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H25N5O/c1-19(21-12-14-24(15-13-21)30-18-26-17-27-30)28-25(31)29(2)16-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,17-19H,16H2,1-2H3,(H,28,31)
InChIKeyMDHDIZLUXOSNDB-UHFFFAOYSA-N
XLogP4.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 126450017
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 126432539
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
3-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 131907822
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925
1-benzyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 17443641
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 78871257) is 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is MDHDIZLUXOSNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-19(21-12-14-24(15-13-21)30-18-26-17-27-30)28-25(31)29(2)16-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,17-19H,16H2,1-2H3,(H,28,31).
What are the key properties of 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 411.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 78871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).