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

C16H23N5S — CID 130227213

IUPACN-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESc1cn2c([C@@H]3CCCS3)nnc2c(NCC2CCCCC2)n1
InChIInChI=1S/C16H23N5S/c1-2-5-12(6-3-1)11-18-14-16-20-19-15(13-7-4-10-22-13)21(16)9-8-17-14/h8-9,12-13H,1-7,10-11H2,(H,17,18)/t13-/m0/s1
InChIKeyWBBTVGIRJKWASB-ZDUSSCGKSA-N
MW317.46 g/mol
LogP3.68
Rot. Bonds4

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

N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 130227213) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID130227213
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC NameN-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESc1cn2c([C@@H]3CCCS3)nnc2c(NCC2CCCCC2)n1
InChIInChI=1S/C16H23N5S/c1-2-5-12(6-3-1)11-18-14-16-20-19-15(13-7-4-10-22-13)21(16)9-8-17-14/h8-9,12-13H,1-7,10-11H2,(H,17,18)/t13-/m0/s1
InChIKeyWBBTVGIRJKWASB-ZDUSSCGKSA-N
XLogP3.68
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 130227213) is N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is c1cn2c([C@@H]3CCCS3)nnc2c(NCC2CCCCC2)n1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is WBBTVGIRJKWASB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5S/c1-2-5-12(6-3-1)11-18-14-16-20-19-15(13-7-4-10-22-13)21(16)9-8-17-14/h8-9,12-13H,1-7,10-11H2,(H,17,18)/t13-/m0/s1.
What are the key properties of N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 317.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[(2S)-thiolan-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 130227213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).