2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole

C17H24N8S — CID 72912050

IUPAC2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)s1
InChIInChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)25-8-4-6-13(10-25)16-21-19-14(23(16)2)11-24-9-7-18-12-24/h7,9,12-13H,3-6,8,10-11H2,1-2H3
InChIKeyVKRFPUIZZBAONN-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.25
Rot. Bonds6

About 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole

2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole (PubChem CID 72912050) has the molecular formula C17H24N8S and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole
PubChem CID72912050
Molecular FormulaC17H24N8S
Molecular Weight372.50 g/mol
Exact Mass372.18
IUPAC Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)s1
InChIInChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)25-8-4-6-13(10-25)16-21-19-14(23(16)2)11-24-9-7-18-12-24/h7,9,12-13H,3-6,8,10-11H2,1-2H3
InChIKeyVKRFPUIZZBAONN-UHFFFAOYSA-N
XLogP2.25
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole (CID 72912050) is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2CCCC(c3nnc(Cn4ccnc4)n3C)C2)s1.
What is the InChIKey of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is VKRFPUIZZBAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)25-8-4-6-13(10-25)16-21-19-14(23(16)2)11-24-9-7-18-12-24/h7,9,12-13H,3-6,8,10-11H2,1-2H3.
What are the key properties of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole?
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 372.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 72912050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).