1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C12H23N5O — CID 114105463

IUPAC1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCC(C)(OC)c1nc(N2CCNC(C)C2)n[nH]1
InChIInChI=1S/C12H23N5O/c1-5-12(3,18-4)10-14-11(16-15-10)17-7-6-13-9(2)8-17/h9,13H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyCVMBSLMRCJEEBE-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.87
Rot. Bonds4

About 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 114105463) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID114105463
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCC(C)(OC)c1nc(N2CCNC(C)C2)n[nH]1
InChIInChI=1S/C12H23N5O/c1-5-12(3,18-4)10-14-11(16-15-10)17-7-6-13-9(2)8-17/h9,13H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyCVMBSLMRCJEEBE-UHFFFAOYSA-N
XLogP0.87
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797674
2-methyl-2-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]propan-1-ol
CID 102797520
1-[5-(2-methoxypropan-2-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 103019811
(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797756
(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
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 103207019
(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797847
(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797846
1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798194
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
1-[5-(1-cyclopropylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798474

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 114105463) is 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CCC(C)(OC)c1nc(N2CCNC(C)C2)n[nH]1.
What is the InChIKey of 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is CVMBSLMRCJEEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-5-12(3,18-4)10-14-11(16-15-10)17-7-6-13-9(2)8-17/h9,13H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 253.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 114105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).