2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid

C13H16ClN3O3S — CID 58012061

IUPAC2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCc1csc(-c2nn(CC(=O)O)c(=O)n2CC(C)C)c1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-7(2)4-16-12(11-10(14)8(3)6-21-11)15-17(13(16)20)5-9(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyNSVSZNFWISORCP-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.48
Rot. Bonds5

About 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid

2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid (PubChem CID 58012061) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
PubChem CID58012061
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCc1csc(-c2nn(CC(=O)O)c(=O)n2CC(C)C)c1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-7(2)4-16-12(11-10(14)8(3)6-21-11)15-17(13(16)20)5-9(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyNSVSZNFWISORCP-UHFFFAOYSA-N
XLogP2.48
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid (CID 58012061) is 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid is Cc1csc(-c2nn(CC(=O)O)c(=O)n2CC(C)C)c1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is NSVSZNFWISORCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-7(2)4-16-12(11-10(14)8(3)6-21-11)15-17(13(16)20)5-9(18)19/h6-7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid?
2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 329.81 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 58012061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).