3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C18H25N5O2S — CID 120825618

IUPAC3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C18H25N5O2S/c1-14-3-2-4-15(11-14)13-26(24,25)22-8-5-16(6-9-22)18-21-20-17-12-19-7-10-23(17)18/h2-4,11,16,19H,5-10,12-13H2,1H3
InChIKeyHLJLOEDPUAHELY-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.40
Rot. Bonds4

About 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 120825618) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID120825618
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C18H25N5O2S/c1-14-3-2-4-15(11-14)13-26(24,25)22-8-5-16(6-9-22)18-21-20-17-12-19-7-10-23(17)18/h2-4,11,16,19H,5-10,12-13H2,1H3
InChIKeyHLJLOEDPUAHELY-UHFFFAOYSA-N
XLogP1.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 120825618) is 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1.
What is the InChIKey of 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is HLJLOEDPUAHELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-14-3-2-4-15(11-14)13-26(24,25)22-8-5-16(6-9-22)18-21-20-17-12-19-7-10-23(17)18/h2-4,11,16,19H,5-10,12-13H2,1H3.
What are the key properties of 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 375.50 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 120825618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).