N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C16H15Cl2N5S — CID 130226845

IUPACN-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cc(Cl)cc(CNc2nccn3c([C@@H]4CCCS4)nnc23)c1
InChIInChI=1S/C16H15Cl2N5S/c17-11-6-10(7-12(18)8-11)9-20-14-16-22-21-15(13-2-1-5-24-13)23(16)4-3-19-14/h3-4,6-8,13H,1-2,5,9H2,(H,19,20)/t13-/m0/s1
InChIKeyRWIUQPZFNOAVQH-ZDUSSCGKSA-N
MW380.30 g/mol
LogP4.61
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 130226845) has the molecular formula C16H15Cl2N5S and a molecular weight of 380.30 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID130226845
Molecular FormulaC16H15Cl2N5S
Molecular Weight380.30 g/mol
Exact Mass379.04
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESClc1cc(Cl)cc(CNc2nccn3c([C@@H]4CCCS4)nnc23)c1
InChIInChI=1S/C16H15Cl2N5S/c17-11-6-10(7-12(18)8-11)9-20-14-16-22-21-15(13-2-1-5-24-13)23(16)4-3-19-14/h3-4,6-8,13H,1-2,5,9H2,(H,19,20)/t13-/m0/s1
InChIKeyRWIUQPZFNOAVQH-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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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130226388
N-[(2,6-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130226602
N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130227213
(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol
CID 130226769
N-[2-(3-chlorophenyl)propan-2-yl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130227098
8-chloro-3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146509
(2S,3R,4S)-2-[8-(thiophen-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
CID 130226397
8-N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
CID 58328692
[3-(thiolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]methanamine
CID 117145724
3-cyclopropyl-N-[3-(2-methylpiperidin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478440
3-cyclopropyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 91651037
(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-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 130226845) is N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Clc1cc(Cl)cc(CNc2nccn3c([C@@H]4CCCS4)nnc23)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is RWIUQPZFNOAVQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15Cl2N5S/c17-11-6-10(7-12(18)8-11)9-20-14-16-22-21-15(13-2-1-5-24-13)23(16)4-3-19-14/h3-4,6-8,13H,1-2,5,9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[(3,5-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-[(3,5-dichlorophenyl)methyl]-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 130226845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).