(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

C11H21N5 — CID 102797756

IUPAC(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESCCC(C)c1nc(N2CCN[C@H](C)C2)n[nH]1
InChIInChI=1S/C11H21N5/c1-4-8(2)10-13-11(15-14-10)16-6-5-12-9(3)7-16/h8-9,12H,4-7H2,1-3H3,(H,13,14,15)/t8?,9-/m1/s1
InChIKeyHYSMSZKKVAIDIR-YGPZHTELSA-N
MW223.32 g/mol
LogP1.12
Rot. Bonds3

About (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (PubChem CID 102797756) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
PubChem CID102797756
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESCCC(C)c1nc(N2CCN[C@H](C)C2)n[nH]1
InChIInChI=1S/C11H21N5/c1-4-8(2)10-13-11(15-14-10)16-6-5-12-9(3)7-16/h8-9,12H,4-7H2,1-3H3,(H,13,14,15)/t8?,9-/m1/s1
InChIKeyHYSMSZKKVAIDIR-YGPZHTELSA-N
XLogP1.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(1-cyclopropylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798474
1-[5-[methoxy(phenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798189
N-[[1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]ethanamine
CID 102799372
(3R)-1-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797674
(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-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 114105463
2-methyl-2-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]propan-1-ol
CID 102797520
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
N-methyl-1-(5-pentan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-amine
CID 102800420
3-ethyl-6-methyl-4-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]pyridazine
CID 102798101
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 103207019

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (CID 102797756) is (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is CCC(C)c1nc(N2CCN[C@H](C)C2)n[nH]1.
What is the InChIKey of (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The InChIKey is HYSMSZKKVAIDIR-YGPZHTELSA-N. The full InChI is InChI=1S/C11H21N5/c1-4-8(2)10-13-11(15-14-10)16-6-5-12-9(3)7-16/h8-9,12H,4-7H2,1-3H3,(H,13,14,15)/t8?,9-/m1/s1.
What are the key properties of (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
(3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine has a molecular weight of 223.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is sourced from PubChem (CID 102797756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).