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

C13H20N4O3S — CID 79083432

IUPAC2-[[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
SMILESCc1nnc(SCC(=O)O)n1CC1CN2CCCC2CO1
InChIInChI=1S/C13H20N4O3S/c1-9-14-15-13(21-8-12(18)19)17(9)6-11-5-16-4-2-3-10(16)7-20-11/h10-11H,2-8H2,1H3,(H,18,19)
InChIKeyCNNZVJZUTYTPOI-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.63
Rot. Bonds5

About 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

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 (PubChem CID 79083432) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 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)-5-methyl-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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79083432
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[[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
SMILESCc1nnc(SCC(=O)O)n1CC1CN2CCCC2CO1
InChIInChI=1S/C13H20N4O3S/c1-9-14-15-13(21-8-12(18)19)17(9)6-11-5-16-4-2-3-10(16)7-20-11/h10-11H,2-8H2,1H3,(H,18,19)
InChIKeyCNNZVJZUTYTPOI-UHFFFAOYSA-N
XLogP0.63
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.63
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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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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)-5-methyl-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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79083432) is 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.
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)-5-methyl-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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CC1CN2CCCC2CO1.
What is the InChIKey of 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?
The InChIKey is CNNZVJZUTYTPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-14-15-13(21-8-12(18)19)17(9)6-11-5-16-4-2-3-10(16)7-20-11/h10-11H,2-8H2,1H3,(H,18,19).
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)-5-methyl-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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.40 g/mol, XLogP of 0.63, 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)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79083432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).