(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine

C16H20N8 — CID 99783579

IUPAC(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1nnc2n1CCCC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H20N8/c1-12(13-5-7-14(8-6-13)24-11-18-21-22-24)17-10-16-20-19-15-4-2-3-9-23(15)16/h5-8,11-12,17H,2-4,9-10H2,1H3/t12-/m0/s1
InChIKeyOSHYWJLMUZCDSX-LBPRGKRZSA-N
MW324.39 g/mol
LogP1.44
Rot. Bonds5

About (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine

(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 99783579) has the molecular formula C16H20N8 and a molecular weight of 324.39 g/mol. Its IUPAC name is (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID99783579
Molecular FormulaC16H20N8
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1nnc2n1CCCC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H20N8/c1-12(13-5-7-14(8-6-13)24-11-18-21-22-24)17-10-16-20-19-15-4-2-3-9-23(15)16/h5-8,11-12,17H,2-4,9-10H2,1H3/t12-/m0/s1
InChIKeyOSHYWJLMUZCDSX-LBPRGKRZSA-N
XLogP1.44
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine (CID 99783579) is (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine is C[C@H](NCc1nnc2n1CCCC2)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is OSHYWJLMUZCDSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N8/c1-12(13-5-7-14(8-6-13)24-11-18-21-22-24)17-10-16-20-19-15-4-2-3-9-23(15)16/h5-8,11-12,17H,2-4,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine?
(1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 324.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-[4-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 99783579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).