3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

C12H18N6S — CID 100743568

IUPAC3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCC[C@H]2c2n[nH]c(C)n2)n1
InChIInChI=1S/C12H18N6S/c1-3-10-14-12(19-17-10)18-7-5-4-6-9(18)11-13-8(2)15-16-11/h9H,3-7H2,1-2H3,(H,13,15,16)/t9-/m0/s1
InChIKeyGRPSXEGBJTZKSO-VIFPVBQESA-N
MW278.38 g/mol
LogP2.26
Rot. Bonds3

About 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 100743568) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID100743568
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCC[C@H]2c2n[nH]c(C)n2)n1
InChIInChI=1S/C12H18N6S/c1-3-10-14-12(19-17-10)18-7-5-4-6-9(18)11-13-8(2)15-16-11/h9H,3-7H2,1-2H3,(H,13,15,16)/t9-/m0/s1
InChIKeyGRPSXEGBJTZKSO-VIFPVBQESA-N
XLogP2.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 100743568) is 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCC[C@H]2c2n[nH]c(C)n2)n1.
What is the InChIKey of 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is GRPSXEGBJTZKSO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N6S/c1-3-10-14-12(19-17-10)18-7-5-4-6-9(18)11-13-8(2)15-16-11/h9H,3-7H2,1-2H3,(H,13,15,16)/t9-/m0/s1.
What are the key properties of 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 278.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 100743568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).