(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide

C12H21N5O2 — CID 118882579

IUPAC(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide
SMILESC[C@H](CCN1CCn2cnnc2C1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H21N5O2/c1-9(10(18)6-11(13)19)2-3-16-4-5-17-8-14-15-12(17)7-16/h8-10,18H,2-7H2,1H3,(H2,13,19)/t9-,10+/m1/s1
InChIKeyFSKYBOPPLINEEB-ZJUUUORDSA-N
MW267.33 g/mol
LogP-0.64
Rot. Bonds6

About (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide

(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide (PubChem CID 118882579) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide.

Molecular Properties

Compound Name(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide
PubChem CID118882579
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide
SMILESC[C@H](CCN1CCn2cnnc2C1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H21N5O2/c1-9(10(18)6-11(13)19)2-3-16-4-5-17-8-14-15-12(17)7-16/h8-10,18H,2-7H2,1H3,(H2,13,19)/t9-,10+/m1/s1
InChIKeyFSKYBOPPLINEEB-ZJUUUORDSA-N
XLogP-0.64
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide?
The IUPAC name of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide (CID 118882579) is (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide.
What is the SMILES notation for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide?
The canonical SMILES for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide is C[C@H](CCN1CCn2cnnc2C1)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide?
The InChIKey is FSKYBOPPLINEEB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(10(18)6-11(13)19)2-3-16-4-5-17-8-14-15-12(17)7-16/h8-10,18H,2-7H2,1H3,(H2,13,19)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide?
(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide has a molecular weight of 267.33 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide is sourced from PubChem (CID 118882579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).