3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C20H26N4O2S — CID 164629643

IUPAC3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nnc3n2CCCC3)CC1
InChIInChI=1S/C20H26N4O2S/c25-27(26,18-14-17(18)15-6-2-1-3-7-15)23-12-9-16(10-13-23)20-22-21-19-8-4-5-11-24(19)20/h1-3,6-7,16-18H,4-5,8-14H2/t17-,18+/m1/s1
InChIKeyMDHXJWVXWWZKRW-MSOLQXFVSA-N
MW386.52 g/mol
LogP2.68
Rot. Bonds4

About 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 164629643) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID164629643
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nnc3n2CCCC3)CC1
InChIInChI=1S/C20H26N4O2S/c25-27(26,18-14-17(18)15-6-2-1-3-7-15)23-12-9-16(10-13-23)20-22-21-19-8-4-5-11-24(19)20/h1-3,6-7,16-18H,4-5,8-14H2/t17-,18+/m1/s1
InChIKeyMDHXJWVXWWZKRW-MSOLQXFVSA-N
XLogP2.68
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 56899840
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[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(furan-2-yl)cyclopropyl]methanone
CID 95588595
3-[(2R)-1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 164629643) is 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nnc3n2CCCC3)CC1.
What is the InChIKey of 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is MDHXJWVXWWZKRW-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26,18-14-17(18)15-6-2-1-3-7-15)23-12-9-16(10-13-23)20-22-21-19-8-4-5-11-24(19)20/h1-3,6-7,16-18H,4-5,8-14H2/t17-,18+/m1/s1.
What are the key properties of 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 386.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S,2R)-2-phenylcyclopropyl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 164629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).