4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine

C17H26N6S — CID 122137243

IUPAC4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1nccc(Sc2nnc(C3CCNCC3)n2C(C)C)n1
InChIInChI=1S/C17H26N6S/c1-11(2)15-19-10-7-14(20-15)24-17-22-21-16(23(17)12(3)4)13-5-8-18-9-6-13/h7,10-13,18H,5-6,8-9H2,1-4H3
InChIKeyWNYIPDVAURMVHL-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.39
Rot. Bonds5

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

4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine (PubChem CID 122137243) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine
PubChem CID122137243
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1nccc(Sc2nnc(C3CCNCC3)n2C(C)C)n1
InChIInChI=1S/C17H26N6S/c1-11(2)15-19-10-7-14(20-15)24-17-22-21-16(23(17)12(3)4)13-5-8-18-9-6-13/h7,10-13,18H,5-6,8-9H2,1-4H3
InChIKeyWNYIPDVAURMVHL-UHFFFAOYSA-N
XLogP3.39
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine (CID 122137243) is 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine is CC(C)c1nccc(Sc2nnc(C3CCNCC3)n2C(C)C)n1.
What is the InChIKey of 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine?
The InChIKey is WNYIPDVAURMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-11(2)15-19-10-7-14(20-15)24-17-22-21-16(23(17)12(3)4)13-5-8-18-9-6-13/h7,10-13,18H,5-6,8-9H2,1-4H3.
What are the key properties of 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine?
4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine has a molecular weight of 346.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 122137243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).