propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate

C9H11N5O2S — CID 82220971

IUPACpropan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(-c2nccs2)c1N
InChIInChI=1S/C9H11N5O2S/c1-5(2)16-8(15)6-7(10)14(13-12-6)9-11-3-4-17-9/h3-5H,10H2,1-2H3
InChIKeySHHYIFPXKWFSCU-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.87
Rot. Bonds3

About propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate (PubChem CID 82220971) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate
PubChem CID82220971
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Namepropan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(-c2nccs2)c1N
InChIInChI=1S/C9H11N5O2S/c1-5(2)16-8(15)6-7(10)14(13-12-6)9-11-3-4-17-9/h3-5H,10H2,1-2H3
InChIKeySHHYIFPXKWFSCU-UHFFFAOYSA-N
XLogP0.87
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate (CID 82220971) is propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate is CC(C)OC(=O)c1nnn(-c2nccs2)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate?
The InChIKey is SHHYIFPXKWFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-5(2)16-8(15)6-7(10)14(13-12-6)9-11-3-4-17-9/h3-5H,10H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(1,3-thiazol-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 82220971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).