(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol

C12H22N4O2 — CID 72923290

IUPAC(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol
SMILESCC(C)n1cnnc1CN1CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C12H22N4O2/c1-9(2)16-8-13-14-11(16)7-15-5-4-12(3,18)10(17)6-15/h8-10,17-18H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeySQMRIPDBZZDLOO-JQWIXIFHSA-N
MW254.33 g/mol
LogP0.18
Rot. Bonds3

About (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol

(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol (PubChem CID 72923290) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol
PubChem CID72923290
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol
SMILESCC(C)n1cnnc1CN1CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C12H22N4O2/c1-9(2)16-8-13-14-11(16)7-15-5-4-12(3,18)10(17)6-15/h8-10,17-18H,4-7H2,1-3H3/t10-,12-/m0/s1
InChIKeySQMRIPDBZZDLOO-JQWIXIFHSA-N
XLogP0.18
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol (CID 72923290) is (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol is CC(C)n1cnnc1CN1CC[C@](C)(O)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol?
The InChIKey is SQMRIPDBZZDLOO-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)16-8-13-14-11(16)7-15-5-4-12(3,18)10(17)6-15/h8-10,17-18H,4-7H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol?
(3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol has a molecular weight of 254.33 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-3,4-diol is sourced from PubChem (CID 72923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).