(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine

C13H23N5O — CID 102798140

IUPAC(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(CC3CCCCO3)n2)CCN1
InChIInChI=1S/C13H23N5O/c1-10-9-18(6-5-14-10)13-15-12(16-17-13)8-11-4-2-3-7-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)/t10-,11?/m0/s1
InChIKeyQXKCQQDELGOKGZ-VUWPPUDQSA-N
MW265.36 g/mol
LogP0.71
Rot. Bonds3

About (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine

(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102798140) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102798140
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(CC3CCCCO3)n2)CCN1
InChIInChI=1S/C13H23N5O/c1-10-9-18(6-5-14-10)13-15-12(16-17-13)8-11-4-2-3-7-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)/t10-,11?/m0/s1
InChIKeyQXKCQQDELGOKGZ-VUWPPUDQSA-N
XLogP0.71
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798480
1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798194
(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797846
(3R)-3-methyl-1-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797516
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797944
(3R)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797599
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
6-[5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793612
N-methyl-1-[1-[5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800111
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102798140) is (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine is C[C@H]1CN(c2n[nH]c(CC3CCCCO3)n2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is QXKCQQDELGOKGZ-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H23N5O/c1-10-9-18(6-5-14-10)13-15-12(16-17-13)8-11-4-2-3-7-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine?
(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 265.36 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102798140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).