1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

C19H27N5O — CID 72938207

IUPAC1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESc1ccc2c(c1)CC(CN1CCN(CCn3cncn3)CC1)CCO2
InChIInChI=1S/C19H27N5O/c1-2-4-19-18(3-1)13-17(5-12-25-19)14-23-8-6-22(7-9-23)10-11-24-16-20-15-21-24/h1-4,15-17H,5-14H2
InChIKeyQOAAOHXMBLQBTJ-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.54
Rot. Bonds5

About 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (PubChem CID 72938207) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
PubChem CID72938207
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESc1ccc2c(c1)CC(CN1CCN(CCn3cncn3)CC1)CCO2
InChIInChI=1S/C19H27N5O/c1-2-4-19-18(3-1)13-17(5-12-25-19)14-23-8-6-22(7-9-23)10-11-24-16-20-15-21-24/h1-4,15-17H,5-14H2
InChIKeyQOAAOHXMBLQBTJ-UHFFFAOYSA-N
XLogP1.54
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine with MolForge

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Related Compounds

1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
6-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 97284140
6-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 97284141
1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (CID 72938207) is 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is c1ccc2c(c1)CC(CN1CCN(CCn3cncn3)CC1)CCO2.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The InChIKey is QOAAOHXMBLQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-2-4-19-18(3-1)13-17(5-12-25-19)14-23-8-6-22(7-9-23)10-11-24-16-20-15-21-24/h1-4,15-17H,5-14H2.
What are the key properties of 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine has a molecular weight of 341.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 72938207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).