formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine

C18H24N4O2 — CID 163341544

IUPACformic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
SMILESO=CO.c1ccc2c(c1)CCc1nnc(CN3CCCCC3)n1C2
InChIInChI=1S/C17H22N4.CH2O2/c1-4-10-20(11-5-1)13-17-19-18-16-9-8-14-6-2-3-7-15(14)12-21(16)17;2-1-3/h2-3,6-7H,1,4-5,8-13H2;1H,(H,2,3)
InChIKeyBILBDVOEKZGRPC-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.11
Rot. Bonds2

About formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine

formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine (PubChem CID 163341544) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine.

Molecular Properties

Compound Nameformic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
PubChem CID163341544
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nameformic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
SMILESO=CO.c1ccc2c(c1)CCc1nnc(CN3CCCCC3)n1C2
InChIInChI=1S/C17H22N4.CH2O2/c1-4-10-20(11-5-1)13-17-19-18-16-9-8-14-6-2-3-7-15(14)12-21(16)17;2-1-3/h2-3,6-7H,1,4-5,8-13H2;1H,(H,2,3)
InChIKeyBILBDVOEKZGRPC-UHFFFAOYSA-N
XLogP2.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylpiperazin-1-yl)methyl]-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
CID 155909031
1-(1-methylpiperidin-2-yl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
CID 162636407
1-methyl-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
CID 157014235
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46534112
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51938437
3'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 136537327
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
formic acid;N-methyl-4-(piperidin-1-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 154911735
3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 46688914

Frequently Asked Questions

What is the IUPAC name of formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine?
The IUPAC name of formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine (CID 163341544) is formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine.
What is the SMILES notation for formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine?
The canonical SMILES for formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine is O=CO.c1ccc2c(c1)CCc1nnc(CN3CCCCC3)n1C2.
What is the InChIKey of formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine?
The InChIKey is BILBDVOEKZGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4.CH2O2/c1-4-10-20(11-5-1)13-17-19-18-16-9-8-14-6-2-3-7-15(14)12-21(16)17;2-1-3/h2-3,6-7H,1,4-5,8-13H2;1H,(H,2,3).
What are the key properties of formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine?
formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine has a molecular weight of 328.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-(piperidin-1-ylmethyl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine is sourced from PubChem (CID 163341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).