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

C10H19N5O — CID 64512274

IUPAC3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C10H19N5O/c1-7-11-8(14-13-7)6-15(5)9(16)12-10(2,3)4/h6H2,1-5H3,(H,12,16)(H,11,13,14)
InChIKeyJGBLLFZOHBFIDF-UHFFFAOYSA-N
MW225.30 g/mol
LogP1.05
Rot. Bonds2

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

3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 64512274) has the molecular formula C10H19N5O and a molecular weight of 225.30 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID64512274
Molecular FormulaC10H19N5O
Molecular Weight225.30 g/mol
Exact Mass225.16
IUPAC Name3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)NC(C)(C)C)n[nH]1
InChIInChI=1S/C10H19N5O/c1-7-11-8(14-13-7)6-15(5)9(16)12-10(2,3)4/h6H2,1-5H3,(H,12,16)(H,11,13,14)
InChIKeyJGBLLFZOHBFIDF-UHFFFAOYSA-N
XLogP1.05
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 64512274) is 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CN(C)C(=O)NC(C)(C)C)n[nH]1.
What is the InChIKey of 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is JGBLLFZOHBFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O/c1-7-11-8(14-13-7)6-15(5)9(16)12-10(2,3)4/h6H2,1-5H3,(H,12,16)(H,11,13,14).
What are the key properties of 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 225.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 64512274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).