(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane

C17H22N4 — CID 164641445

IUPAC(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
SMILESCc1ccccc1Cn1ncnc1[C@H]1CC12CCNCC2
InChIInChI=1S/C17H22N4/c1-13-4-2-3-5-14(13)11-21-16(19-12-20-21)15-10-17(15)6-8-18-9-7-17/h2-5,12,15,18H,6-11H2,1H3/t15-/m1/s1
InChIKeyPAIMAVOHUISSDA-OAHLLOKOSA-N
MW282.39 g/mol
LogP2.49
Rot. Bonds3

About (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane

(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane (PubChem CID 164641445) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
PubChem CID164641445
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
SMILESCc1ccccc1Cn1ncnc1[C@H]1CC12CCNCC2
InChIInChI=1S/C17H22N4/c1-13-4-2-3-5-14(13)11-21-16(19-12-20-21)15-10-17(15)6-8-18-9-7-17/h2-5,12,15,18H,6-11H2,1H3/t15-/m1/s1
InChIKeyPAIMAVOHUISSDA-OAHLLOKOSA-N
XLogP2.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane?
The IUPAC name of (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane (CID 164641445) is (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane.
What is the SMILES notation for (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane?
The canonical SMILES for (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane is Cc1ccccc1Cn1ncnc1[C@H]1CC12CCNCC2.
What is the InChIKey of (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane?
The InChIKey is PAIMAVOHUISSDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4/c1-13-4-2-3-5-14(13)11-21-16(19-12-20-21)15-10-17(15)6-8-18-9-7-17/h2-5,12,15,18H,6-11H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane?
(2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane has a molecular weight of 282.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 164641445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).