2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H18N4O3S — CID 79071146

IUPAC2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CC1CN2CCCC2CO1
InChIInChI=1S/C12H18N4O3S/c17-11(18)7-20-12-14-13-8-16(12)5-10-4-15-3-1-2-9(15)6-19-10/h8-10H,1-7H2,(H,17,18)
InChIKeyCEMHBNHRLCKLMC-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.32
Rot. Bonds5

About 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79071146) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79071146
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CC1CN2CCCC2CO1
InChIInChI=1S/C12H18N4O3S/c17-11(18)7-20-12-14-13-8-16(12)5-10-4-15-3-1-2-9(15)6-19-10/h8-10H,1-7H2,(H,17,18)
InChIKeyCEMHBNHRLCKLMC-UHFFFAOYSA-N
XLogP0.32
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79083432
2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61221298
2-[[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54967354
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 79077642
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine
CID 79071452
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
2-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79401210
2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66408874
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115948648
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
CID 69248072

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79071146) is 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1CC1CN2CCCC2CO1.
What is the InChIKey of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CEMHBNHRLCKLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c17-11(18)7-20-12-14-13-8-16(12)5-10-4-15-3-1-2-9(15)6-19-10/h8-10H,1-7H2,(H,17,18).
What are the key properties of 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79071146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).