3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H13N5O2S — CID 166228072

IUPAC3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(C2CCCN2C(=O)c2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C11H13N5O2S/c1-6-12-7(5-19-6)8-3-2-4-16(8)10(17)9-13-11(18)15-14-9/h5,8H,2-4H2,1H3,(H2,13,14,15,18)
InChIKeyMPISKNHYXZQWPB-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.84
Rot. Bonds2

About 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166228072) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166228072
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(C2CCCN2C(=O)c2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C11H13N5O2S/c1-6-12-7(5-19-6)8-3-2-4-16(8)10(17)9-13-11(18)15-14-9/h5,8H,2-4H2,1H3,(H2,13,14,15,18)
InChIKeyMPISKNHYXZQWPB-UHFFFAOYSA-N
XLogP0.84
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166228072) is 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1nc(C2CCCN2C(=O)c2n[nH]c(=O)[nH]2)cs1.
What is the InChIKey of 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MPISKNHYXZQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-6-12-7(5-19-6)8-3-2-4-16(8)10(17)9-13-11(18)15-14-9/h5,8H,2-4H2,1H3,(H2,13,14,15,18).
What are the key properties of 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 279.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166228072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).