1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine

C12H18N6 — CID 51698684

IUPAC1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine
SMILESC[C@@H](c1nnc2n1CCCCC2)n1cc(N)cn1
InChIInChI=1S/C12H18N6/c1-9(18-8-10(13)7-14-18)12-16-15-11-5-3-2-4-6-17(11)12/h7-9H,2-6,13H2,1H3/t9-/m0/s1
InChIKeyUVUXAHFQLNZFFE-VIFPVBQESA-N
MW246.32 g/mol
LogP1.39
Rot. Bonds2

About 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine

1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine (PubChem CID 51698684) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine
PubChem CID51698684
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine
SMILESC[C@@H](c1nnc2n1CCCCC2)n1cc(N)cn1
InChIInChI=1S/C12H18N6/c1-9(18-8-10(13)7-14-18)12-16-15-11-5-3-2-4-6-17(11)12/h7-9H,2-6,13H2,1H3/t9-/m0/s1
InChIKeyUVUXAHFQLNZFFE-VIFPVBQESA-N
XLogP1.39
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine?
The IUPAC name of 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine (CID 51698684) is 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine.
What is the SMILES notation for 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine?
The canonical SMILES for 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine is C[C@@H](c1nnc2n1CCCCC2)n1cc(N)cn1.
What is the InChIKey of 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine?
The InChIKey is UVUXAHFQLNZFFE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N6/c1-9(18-8-10(13)7-14-18)12-16-15-11-5-3-2-4-6-17(11)12/h7-9H,2-6,13H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine?
1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine has a molecular weight of 246.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrazol-4-amine is sourced from PubChem (CID 51698684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).