2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid

C8H8N4O2S — CID 167828012

IUPAC2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid
SMILESCc1cc(-c2cn(CC(=O)O)nn2)sn1
InChIInChI=1S/C8H8N4O2S/c1-5-2-7(15-10-5)6-3-12(11-9-6)4-8(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeySPXPDGYPGZNIET-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.79
Rot. Bonds3

About 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid

2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid (PubChem CID 167828012) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid
PubChem CID167828012
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid
SMILESCc1cc(-c2cn(CC(=O)O)nn2)sn1
InChIInChI=1S/C8H8N4O2S/c1-5-2-7(15-10-5)6-3-12(11-9-6)4-8(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeySPXPDGYPGZNIET-UHFFFAOYSA-N
XLogP0.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid (CID 167828012) is 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid is Cc1cc(-c2cn(CC(=O)O)nn2)sn1.
What is the InChIKey of 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid?
The InChIKey is SPXPDGYPGZNIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-5-2-7(15-10-5)6-3-12(11-9-6)4-8(13)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid?
2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid has a molecular weight of 224.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2-thiazol-5-yl)triazol-1-yl]acetic acid is sourced from PubChem (CID 167828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).