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

C15H25N7O — CID 122563075

IUPAC1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
SMILESCc1cnc(CN(C)C(=O)NC(CC(C)C)c2ncnn2C)[nH]1
InChIInChI=1S/C15H25N7O/c1-10(2)6-12(14-17-9-18-22(14)5)20-15(23)21(4)8-13-16-7-11(3)19-13/h7,9-10,12H,6,8H2,1-5H3,(H,16,19)(H,20,23)
InChIKeyPTKBXWMGGWAXMP-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.78
Rot. Bonds6

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

1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea (PubChem CID 122563075) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
PubChem CID122563075
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC Name1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
SMILESCc1cnc(CN(C)C(=O)NC(CC(C)C)c2ncnn2C)[nH]1
InChIInChI=1S/C15H25N7O/c1-10(2)6-12(14-17-9-18-22(14)5)20-15(23)21(4)8-13-16-7-11(3)19-13/h7,9-10,12H,6,8H2,1-5H3,(H,16,19)(H,20,23)
InChIKeyPTKBXWMGGWAXMP-UHFFFAOYSA-N
XLogP1.78
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The IUPAC name of 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea (CID 122563075) is 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea.
What is the SMILES notation for 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The canonical SMILES for 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea is Cc1cnc(CN(C)C(=O)NC(CC(C)C)c2ncnn2C)[nH]1.
What is the InChIKey of 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
The InChIKey is PTKBXWMGGWAXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O/c1-10(2)6-12(14-17-9-18-22(14)5)20-15(23)21(4)8-13-16-7-11(3)19-13/h7,9-10,12H,6,8H2,1-5H3,(H,16,19)(H,20,23).
What are the key properties of 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea?
1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea has a molecular weight of 319.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea is sourced from PubChem (CID 122563075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).