(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

C15H18ClN7S — CID 155164111

IUPAC(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESNc1nccc(Sc2cnc(N3[C@@H]4CC[C@H]3CC(N)C4)nn2)c1Cl
InChIInChI=1S/C15H18ClN7S/c16-13-11(3-4-19-14(13)18)24-12-7-20-15(22-21-12)23-9-1-2-10(23)6-8(17)5-9/h3-4,7-10H,1-2,5-6,17H2,(H2,18,19)/t8?,9-,10+
InChIKeyIICICQSPWANXPA-PBINXNQUSA-N
MW363.88 g/mol
LogP2.11
Rot. Bonds3

About (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155164111) has the molecular formula C15H18ClN7S and a molecular weight of 363.88 g/mol. Its IUPAC name is (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155164111
Molecular FormulaC15H18ClN7S
Molecular Weight363.88 g/mol
Exact Mass363.10
IUPAC Name(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESNc1nccc(Sc2cnc(N3[C@@H]4CC[C@H]3CC(N)C4)nn2)c1Cl
InChIInChI=1S/C15H18ClN7S/c16-13-11(3-4-19-14(13)18)24-12-7-20-15(22-21-12)23-9-1-2-10(23)6-8(17)5-9/h3-4,7-10H,1-2,5-6,17H2,(H2,18,19)/t8?,9-,10+
InChIKeyIICICQSPWANXPA-PBINXNQUSA-N
XLogP2.11
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.88
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 155164111) is (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is Nc1nccc(Sc2cnc(N3[C@@H]4CC[C@H]3CC(N)C4)nn2)c1Cl.
What is the InChIKey of (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is IICICQSPWANXPA-PBINXNQUSA-N. The full InChI is InChI=1S/C15H18ClN7S/c16-13-11(3-4-19-14(13)18)24-12-7-20-15(22-21-12)23-9-1-2-10(23)6-8(17)5-9/h3-4,7-10H,1-2,5-6,17H2,(H2,18,19)/t8?,9-,10+.
What are the key properties of (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 363.88 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 155164111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).