2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid

C10H16N4O3S — CID 80500556

IUPAC2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cn(CCCO)nn2)N1
InChIInChI=1S/C10H16N4O3S/c15-4-1-3-14-6-8(12-13-14)9-11-7(10(16)17)2-5-18-9/h6-7,9,11,15H,1-5H2,(H,16,17)
InChIKeyJZQNZPIZLGCMGA-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.16
Rot. Bonds5

About 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid

2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid (PubChem CID 80500556) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid
PubChem CID80500556
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cn(CCCO)nn2)N1
InChIInChI=1S/C10H16N4O3S/c15-4-1-3-14-6-8(12-13-14)9-11-7(10(16)17)2-5-18-9/h6-7,9,11,15H,1-5H2,(H,16,17)
InChIKeyJZQNZPIZLGCMGA-UHFFFAOYSA-N
XLogP-0.16
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid (CID 80500556) is 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2cn(CCCO)nn2)N1.
What is the InChIKey of 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid?
The InChIKey is JZQNZPIZLGCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c15-4-1-3-14-6-8(12-13-14)9-11-7(10(16)17)2-5-18-9/h6-7,9,11,15H,1-5H2,(H,16,17).
What are the key properties of 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid?
2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxypropyl)triazol-4-yl]-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 80500556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).