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

C17H20N6S — CID 124883500

IUPAC2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)s1
InChIInChI=1S/C17H20N6S/c1-12-19-20-15(24-12)11-23-9-5-8-14(10-23)17-18-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,21,22)/t14-/m0/s1
InChIKeyJUULFHSQFOADKD-AWEZNQCLSA-N
MW340.46 g/mol
LogP3.01
Rot. Bonds4

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

2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 124883500) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID124883500
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)s1
InChIInChI=1S/C17H20N6S/c1-12-19-20-15(24-12)11-23-9-5-8-14(10-23)17-18-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,21,22)/t14-/m0/s1
InChIKeyJUULFHSQFOADKD-AWEZNQCLSA-N
XLogP3.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole (CID 124883500) is 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole is Cc1nnc(CN2CCC[C@H](c3nc(-c4ccccc4)n[nH]3)C2)s1.
What is the InChIKey of 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is JUULFHSQFOADKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6S/c1-12-19-20-15(24-12)11-23-9-5-8-14(10-23)17-18-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,21,22)/t14-/m0/s1.
What are the key properties of 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 340.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 124883500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).