1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea

C17H24N6O2 — CID 167767518

IUPAC1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea
SMILESCC1CCC(NC(=O)NCc2n[nH]c(COc3ccccc3)n2)CN1
InChIInChI=1S/C17H24N6O2/c1-12-7-8-13(9-18-12)20-17(24)19-10-15-21-16(23-22-15)11-25-14-5-3-2-4-6-14/h2-6,12-13,18H,7-11H2,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyCDWZZFVZPDGUBX-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.32
Rot. Bonds6

About 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea

1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 167767518) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea
PubChem CID167767518
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea
SMILESCC1CCC(NC(=O)NCc2n[nH]c(COc3ccccc3)n2)CN1
InChIInChI=1S/C17H24N6O2/c1-12-7-8-13(9-18-12)20-17(24)19-10-15-21-16(23-22-15)11-25-14-5-3-2-4-6-14/h2-6,12-13,18H,7-11H2,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyCDWZZFVZPDGUBX-UHFFFAOYSA-N
XLogP1.32
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea (CID 167767518) is 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea is CC1CCC(NC(=O)NCc2n[nH]c(COc3ccccc3)n2)CN1.
What is the InChIKey of 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is CDWZZFVZPDGUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12-7-8-13(9-18-12)20-17(24)19-10-15-21-16(23-22-15)11-25-14-5-3-2-4-6-14/h2-6,12-13,18H,7-11H2,1H3,(H2,19,20,24)(H,21,22,23).
What are the key properties of 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea?
1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 344.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpiperidin-3-yl)-3-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 167767518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).