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

C16H22N8O — CID 45219077

IUPAC1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
SMILESCc1nc(NC(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n[nH]1
InChIInChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)
InChIKeyGCGAYICLBGJUCQ-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.57
Rot. Bonds3

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

1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea (PubChem CID 45219077) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
PubChem CID45219077
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
SMILESCc1nc(NC(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n[nH]1
InChIInChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)
InChIKeyGCGAYICLBGJUCQ-UHFFFAOYSA-N
XLogP1.57
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea (CID 45219077) is 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea.
What is the SMILES notation for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The canonical SMILES for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea is Cc1nc(NC(=O)NC23CC4CC(C2)CC(n2cncn2)(C4)C3)n[nH]1.
What is the InChIKey of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The InChIKey is GCGAYICLBGJUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25).
What are the key properties of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea has a molecular weight of 342.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[3-(1,2,4-triazol-1-yl)-1-adamantyl]urea is sourced from PubChem (CID 45219077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).