(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine

C8H15N5 — CID 97150422

IUPAC(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine
SMILESC[C@H](N)c1nnc2n1CCNCC2
InChIInChI=1S/C8H15N5/c1-6(9)8-12-11-7-2-3-10-4-5-13(7)8/h6,10H,2-5,9H2,1H3/t6-/m0/s1
InChIKeyPDWSPASWSRKZCZ-LURJTMIESA-N
MW181.24 g/mol
LogP-0.56
Rot. Bonds1

About (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine

(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine (PubChem CID 97150422) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine
PubChem CID97150422
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine
SMILESC[C@H](N)c1nnc2n1CCNCC2
InChIInChI=1S/C8H15N5/c1-6(9)8-12-11-7-2-3-10-4-5-13(7)8/h6,10H,2-5,9H2,1H3/t6-/m0/s1
InChIKeyPDWSPASWSRKZCZ-LURJTMIESA-N
XLogP-0.56
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-amine
CID 97132676
1-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclopropane-1-carboxamide
CID 95215321
3-butan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62587161
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2,2-dimethylpropan-1-amine
CID 43470330
3-pentan-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62588060
2-amino-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 95206693
4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
CID 98345937
4-methoxy-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzamide
CID 118759046
4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
CID 95197728
(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide
CID 56704343
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 95225160
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 95191679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine?
The IUPAC name of (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine (CID 97150422) is (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine.
What is the SMILES notation for (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine?
The canonical SMILES for (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine is C[C@H](N)c1nnc2n1CCNCC2.
What is the InChIKey of (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine?
The InChIKey is PDWSPASWSRKZCZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N5/c1-6(9)8-12-11-7-2-3-10-4-5-13(7)8/h6,10H,2-5,9H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine?
(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine has a molecular weight of 181.24 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine is sourced from PubChem (CID 97150422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).