N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C18H20ClN5S — CID 130227098

IUPACN-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(C)(Nc1nccn2c([C@@H]3CCCS3)nnc12)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN5S/c1-18(2,12-5-3-6-13(19)11-12)21-15-17-23-22-16(14-7-4-10-25-14)24(17)9-8-20-15/h3,5-6,8-9,11,14H,4,7,10H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyGMTFDFZKJXQSCF-AWEZNQCLSA-N
MW373.91 g/mol
LogP4.69
Rot. Bonds4

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

N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 130227098) has the molecular formula C18H20ClN5S and a molecular weight of 373.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID130227098
Molecular FormulaC18H20ClN5S
Molecular Weight373.91 g/mol
Exact Mass373.11
IUPAC NameN-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC(C)(Nc1nccn2c([C@@H]3CCCS3)nnc12)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN5S/c1-18(2,12-5-3-6-13(19)11-12)21-15-17-23-22-16(14-7-4-10-25-14)24(17)9-8-20-15/h3,5-6,8-9,11,14H,4,7,10H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyGMTFDFZKJXQSCF-AWEZNQCLSA-N
XLogP4.69
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130226845
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130226388
N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130227213
8-chloro-3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146509
N-[1-(3-chlorophenyl)cyclopropyl]-3-[(2S)-thiolan-2-yl]imidazo[1,2-a]pyrazin-8-amine
CID 130226779
[3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanamine
CID 117145724
3-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478223
7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 80595145
N-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 133478423
2-(3-chlorophenyl)-1-(1-methylimidazol-2-yl)propan-2-amine
CID 79745086
3-cyclopropyl-N-[3-(2-methylpiperidin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478440
(2S,3R,4S)-2-[8-[(3-chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
CID 130226593

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 130227098) is N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CC(C)(Nc1nccn2c([C@@H]3CCCS3)nnc12)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is GMTFDFZKJXQSCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClN5S/c1-18(2,12-5-3-6-13(19)11-12)21-15-17-23-22-16(14-7-4-10-25-14)24(17)9-8-20-15/h3,5-6,8-9,11,14H,4,7,10H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 373.91 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 130227098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).