(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine

C14H16BrFN4 — CID 97102254

IUPAC(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
SMILESCc1nnc2n1CCC[C@@H]2NCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFN4/c1-9-18-19-14-13(3-2-6-20(9)14)17-8-10-7-11(16)4-5-12(10)15/h4-5,7,13,17H,2-3,6,8H2,1H3/t13-/m0/s1
InChIKeyVFZMHTJTAFQZOX-ZDUSSCGKSA-N
MW339.21 g/mol
LogP3.11
Rot. Bonds3

About (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine

(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine (PubChem CID 97102254) has the molecular formula C14H16BrFN4 and a molecular weight of 339.21 g/mol. Its IUPAC name is (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine.

Molecular Properties

Compound Name(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
PubChem CID97102254
Molecular FormulaC14H16BrFN4
Molecular Weight339.21 g/mol
Exact Mass338.05
IUPAC Name(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
SMILESCc1nnc2n1CCC[C@@H]2NCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFN4/c1-9-18-19-14-13(3-2-6-20(9)14)17-8-10-7-11(16)4-5-12(10)15/h4-5,7,13,17H,2-3,6,8H2,1H3/t13-/m0/s1
InChIKeyVFZMHTJTAFQZOX-ZDUSSCGKSA-N
XLogP3.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The IUPAC name of (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine (CID 97102254) is (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine.
What is the SMILES notation for (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The canonical SMILES for (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine is Cc1nnc2n1CCC[C@@H]2NCc1cc(F)ccc1Br.
What is the InChIKey of (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The InChIKey is VFZMHTJTAFQZOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-9-18-19-14-13(3-2-6-20(9)14)17-8-10-7-11(16)4-5-12(10)15/h4-5,7,13,17H,2-3,6,8H2,1H3/t13-/m0/s1.
What are the key properties of (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
(8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine has a molecular weight of 339.21 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2-bromo-5-fluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine is sourced from PubChem (CID 97102254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).