N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C16H15ClFN5S — CID 130226388

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFc1ccc(CNc2nccn3c([C@@H]4CCCS4)nnc23)cc1Cl
InChIInChI=1S/C16H15ClFN5S/c17-11-8-10(3-4-12(11)18)9-20-14-16-22-21-15(13-2-1-7-24-13)23(16)6-5-19-14/h3-6,8,13H,1-2,7,9H2,(H,19,20)/t13-/m0/s1
InChIKeyMJZNEIXHEAWIJH-ZDUSSCGKSA-N
MW363.85 g/mol
LogP4.10
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 130226388) has the molecular formula C16H15ClFN5S and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID130226388
Molecular FormulaC16H15ClFN5S
Molecular Weight363.85 g/mol
Exact Mass363.07
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFc1ccc(CNc2nccn3c([C@@H]4CCCS4)nnc23)cc1Cl
InChIInChI=1S/C16H15ClFN5S/c17-11-8-10(3-4-12(11)18)9-20-14-16-22-21-15(13-2-1-7-24-13)23(16)6-5-19-14/h3-6,8,13H,1-2,7,9H2,(H,19,20)/t13-/m0/s1
InChIKeyMJZNEIXHEAWIJH-ZDUSSCGKSA-N
XLogP4.10
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 130226388) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Fc1ccc(CNc2nccn3c([C@@H]4CCCS4)nnc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is MJZNEIXHEAWIJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClFN5S/c17-11-8-10(3-4-12(11)18)9-20-14-16-22-21-15(13-2-1-7-24-13)23(16)6-5-19-14/h3-6,8,13H,1-2,7,9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 363.85 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 130226388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).