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

C20H31N7O — CID 30177537

IUPAC1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N7O/c1-15-17(16(2)24(3)23-15)13-20(28)26-11-9-25(10-12-26)14-19-22-21-18-7-5-4-6-8-27(18)19/h4-14H2,1-3H3
InChIKeyLAJQXSIPUGQNDB-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.24
Rot. Bonds4

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

1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 30177537) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID30177537
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N7O/c1-15-17(16(2)24(3)23-15)13-20(28)26-11-9-25(10-12-26)14-19-22-21-18-7-5-4-6-8-27(18)19/h4-14H2,1-3H3
InChIKeyLAJQXSIPUGQNDB-UHFFFAOYSA-N
XLogP1.24
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 30177537) is 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is LAJQXSIPUGQNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-15-17(16(2)24(3)23-15)13-20(28)26-11-9-25(10-12-26)14-19-22-21-18-7-5-4-6-8-27(18)19/h4-14H2,1-3H3.
What are the key properties of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 385.52 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 30177537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).