2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide

C19H31N7O2 — CID 91910896

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide
SMILESCCn1nc(C)c(CCN(C)C(=O)Cn2nc3n(c2=O)CCC(N)CC3)c1C
InChIInChI=1S/C19H31N7O2/c1-5-25-14(3)16(13(2)21-25)9-10-23(4)18(27)12-26-19(28)24-11-8-15(20)6-7-17(24)22-26/h15H,5-12,20H2,1-4H3
InChIKeyQVBFLLVAPOFIIE-UHFFFAOYSA-N
MW389.50 g/mol
LogP0.24
Rot. Bonds6

About 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide (PubChem CID 91910896) has the molecular formula C19H31N7O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide
PubChem CID91910896
Molecular FormulaC19H31N7O2
Molecular Weight389.50 g/mol
Exact Mass389.25
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide
SMILESCCn1nc(C)c(CCN(C)C(=O)Cn2nc3n(c2=O)CCC(N)CC3)c1C
InChIInChI=1S/C19H31N7O2/c1-5-25-14(3)16(13(2)21-25)9-10-23(4)18(27)12-26-19(28)24-11-8-15(20)6-7-17(24)22-26/h15H,5-12,20H2,1-4H3
InChIKeyQVBFLLVAPOFIIE-UHFFFAOYSA-N
XLogP0.24
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide (CID 91910896) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide is CCn1nc(C)c(CCN(C)C(=O)Cn2nc3n(c2=O)CCC(N)CC3)c1C.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide?
The InChIKey is QVBFLLVAPOFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2/c1-5-25-14(3)16(13(2)21-25)9-10-23(4)18(27)12-26-19(28)24-11-8-15(20)6-7-17(24)22-26/h15H,5-12,20H2,1-4H3.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide has a molecular weight of 389.50 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 91910896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).