(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride

C12H24ClN5 — CID 120845822

IUPAC(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(Cc2cn(C(C)(C)C)nn2)CCN1.Cl
InChIInChI=1S/C12H23N5.ClH/c1-10-7-16(6-5-13-10)8-11-9-17(15-14-11)12(2,3)4;/h9-10,13H,5-8H2,1-4H3;1H/t10-;/m0./s1
InChIKeyLHEDJVZGJOPHPH-PPHPATTJSA-N
MW273.81 g/mol
LogP1.25
Rot. Bonds2

About (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride

(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 120845822) has the molecular formula C12H24ClN5 and a molecular weight of 273.81 g/mol. Its IUPAC name is (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID120845822
Molecular FormulaC12H24ClN5
Molecular Weight273.81 g/mol
Exact Mass273.17
IUPAC Name(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(Cc2cn(C(C)(C)C)nn2)CCN1.Cl
InChIInChI=1S/C12H23N5.ClH/c1-10-7-16(6-5-13-10)8-11-9-17(15-14-11)12(2,3)4;/h9-10,13H,5-8H2,1-4H3;1H/t10-;/m0./s1
InChIKeyLHEDJVZGJOPHPH-PPHPATTJSA-N
XLogP1.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885719
(3R)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885940
3-methyl-1-[(1-phenyltriazol-4-yl)methyl]piperazine
CID 119924639
1-[(1-tert-butyltriazol-4-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120837955
3-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056206
1-[(1-tert-butyltriazol-4-yl)methyl]-4-methylpyrrolidin-3-amine
CID 120909003
[4-[(1-tert-butyltriazol-4-yl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 120844444
[1-[(1-tert-butyltriazol-4-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836097
[1-[(1-tert-butyltriazol-4-yl)methyl]piperidin-3-yl]methanamine
CID 120836716
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264
4-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,3-oxazole;hydrochloride
CID 131160294
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride (CID 120845822) is (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride is C[C@H]1CN(Cc2cn(C(C)(C)C)nn2)CCN1.Cl.
What is the InChIKey of (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is LHEDJVZGJOPHPH-PPHPATTJSA-N. The full InChI is InChI=1S/C12H23N5.ClH/c1-10-7-16(6-5-13-10)8-11-9-17(15-14-11)12(2,3)4;/h9-10,13H,5-8H2,1-4H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride?
(3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 273.81 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-tert-butyltriazol-4-yl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120845822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).