N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C16H15Cl2N5S — CID 130226602

IUPACN-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cccc(Cl)c1CNc1nccn2c([C@@H]3CCCS3)nnc12
InChIInChI=1S/C16H15Cl2N5S/c17-11-3-1-4-12(18)10(11)9-20-14-16-22-21-15(13-5-2-8-24-13)23(16)7-6-19-14/h1,3-4,6-7,13H,2,5,8-9H2,(H,19,20)/t13-/m0/s1
InChIKeyYDCPEOKAOCPSAI-ZDUSSCGKSA-N
MW380.30 g/mol
LogP4.61
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 130226602) has the molecular formula C16H15Cl2N5S and a molecular weight of 380.30 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID130226602
Molecular FormulaC16H15Cl2N5S
Molecular Weight380.30 g/mol
Exact Mass379.04
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cccc(Cl)c1CNc1nccn2c([C@@H]3CCCS3)nnc12
InChIInChI=1S/C16H15Cl2N5S/c17-11-3-1-4-12(18)10(11)9-20-14-16-22-21-15(13-5-2-8-24-13)23(16)7-6-19-14/h1,3-4,6-7,13H,2,5,8-9H2,(H,19,20)/t13-/m0/s1
InChIKeyYDCPEOKAOCPSAI-ZDUSSCGKSA-N
XLogP4.61
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 130226602) is N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Clc1cccc(Cl)c1CNc1nccn2c([C@@H]3CCCS3)nnc12.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is YDCPEOKAOCPSAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15Cl2N5S/c17-11-3-1-4-12(18)10(11)9-20-14-16-22-21-15(13-5-2-8-24-13)23(16)7-6-19-14/h1,3-4,6-7,13H,2,5,8-9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 380.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 130226602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).