1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C15H26N6O — CID 60562914

IUPAC1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN1CCCC(NC(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H26N6O/c1-20-8-5-6-12(11-20)17-15(22)16-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17,22)
InChIKeyQFFASCPAFYVPDY-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.90
Rot. Bonds3

About 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 60562914) has the molecular formula C15H26N6O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID60562914
Molecular FormulaC15H26N6O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN1CCCC(NC(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C15H26N6O/c1-20-8-5-6-12(11-20)17-15(22)16-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17,22)
InChIKeyQFFASCPAFYVPDY-UHFFFAOYSA-N
XLogP0.90
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894169
1-(1-methylpiperidin-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 107077372
1-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 103748198
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
(3S)-1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)piperidine-3-carboxamide
CID 125177511
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
1-cyclohexyl-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 110958740
1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
1-[(1R,4S)-4-methylcycloheptyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
CID 99824695
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 98775912

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 60562914) is 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CN1CCCC(NC(=O)NCc2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is QFFASCPAFYVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O/c1-20-8-5-6-12(11-20)17-15(22)16-10-14-19-18-13-7-3-2-4-9-21(13)14/h12H,2-11H2,1H3,(H2,16,17,22).
What are the key properties of 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 306.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 60562914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).