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

C14H22N6S — CID 75472979

IUPAC3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(c3nncn3C(C)C)CC2)n1
InChIInChI=1S/C14H22N6S/c1-4-12-16-14(21-18-12)19-7-5-11(6-8-19)13-17-15-9-20(13)10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyCDBSIKWSFBXHDC-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.66
Rot. Bonds4

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

3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 75472979) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID75472979
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(c3nncn3C(C)C)CC2)n1
InChIInChI=1S/C14H22N6S/c1-4-12-16-14(21-18-12)19-7-5-11(6-8-19)13-17-15-9-20(13)10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyCDBSIKWSFBXHDC-UHFFFAOYSA-N
XLogP2.66
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 75472979) is 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCC(c3nncn3C(C)C)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is CDBSIKWSFBXHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-4-12-16-14(21-18-12)19-7-5-11(6-8-19)13-17-15-9-20(13)10(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 306.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 75472979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).