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

C12H21N5O — CID 43711703

IUPAC3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCC(NC(=O)CCN)c1nnc2n1CCCCC2
InChIInChI=1S/C12H21N5O/c1-9(14-11(18)6-7-13)12-16-15-10-5-3-2-4-8-17(10)12/h9H,2-8,13H2,1H3,(H,14,18)
InChIKeyYPMQPURCPFSVRJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.53
Rot. Bonds4

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

3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 43711703) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID43711703
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCC(NC(=O)CCN)c1nnc2n1CCCCC2
InChIInChI=1S/C12H21N5O/c1-9(14-11(18)6-7-13)12-16-15-10-5-3-2-4-8-17(10)12/h9H,2-8,13H2,1H3,(H,14,18)
InChIKeyYPMQPURCPFSVRJ-UHFFFAOYSA-N
XLogP0.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]butanoic acid
CID 60941044
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexanamide
CID 94069831
4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 60842948
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 71897665
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 37170556
2-(2-chlorophenyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 37172997
2-(prop-2-enylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 79285961
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94048016
3-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentanamide
CID 81075181
4-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 79511671

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 43711703) is 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is CC(NC(=O)CCN)c1nnc2n1CCCCC2.
What is the InChIKey of 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is YPMQPURCPFSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9(14-11(18)6-7-13)12-16-15-10-5-3-2-4-8-17(10)12/h9H,2-8,13H2,1H3,(H,14,18).
What are the key properties of 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 251.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 43711703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).