(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride

C6H14Cl2N4 — CID 167732679

IUPAC(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride
SMILESCN[C@@H](C)c1cnnn1C.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(7-2)6-4-8-9-10(6)3;;/h4-5,7H,1-3H3;2*1H/t5-;;/m0../s1
InChIKeyCBOMJWVMDJZBNY-XRIGFGBMSA-N
MW213.11 g/mol
LogP0.94
Rot. Bonds2

About (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride

(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride (PubChem CID 167732679) has the molecular formula C6H14Cl2N4 and a molecular weight of 213.11 g/mol. Its IUPAC name is (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride
PubChem CID167732679
Molecular FormulaC6H14Cl2N4
Molecular Weight213.11 g/mol
Exact Mass212.06
IUPAC Name(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride
SMILESCN[C@@H](C)c1cnnn1C.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(7-2)6-4-8-9-10(6)3;;/h4-5,7H,1-3H3;2*1H/t5-;;/m0../s1
InChIKeyCBOMJWVMDJZBNY-XRIGFGBMSA-N
XLogP0.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(3-methyltriazol-4-yl)ethanamine
CID 114687181
N-methyl-4-(3-methyltriazol-4-yl)pentan-2-amine
CID 114690459
N,3,3-trimethyl-1-(3-methyltriazol-4-yl)butan-1-amine
CID 114687748
N-methyl-1-(3-methyltriazol-4-yl)-2-propylpentan-1-amine
CID 105043420
2-(3-methyltriazol-4-yl)propan-1-amine
CID 114691377
1-cyclooctyl-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114688757
1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167372
N-tert-butyl-2-methyl-3-(3-methyltriazol-4-yl)butan-1-amine
CID 114691476
3-methyl-1-(3-methyltriazol-4-yl)butan-1-amine
CID 114686985
2-[5-[1-(methylamino)ethyl]triazol-1-yl]phenol
CID 117167122
N,2-dimethyl-1-(3-methyltriazol-4-yl)-2-phenylpropan-1-amine
CID 114687623
1-(4-tert-butylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043741

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride?
The IUPAC name of (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride (CID 167732679) is (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride.
What is the SMILES notation for (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride?
The canonical SMILES for (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride is CN[C@@H](C)c1cnnn1C.Cl.Cl.
What is the InChIKey of (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride?
The InChIKey is CBOMJWVMDJZBNY-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H12N4.2ClH/c1-5(7-2)6-4-8-9-10(6)3;;/h4-5,7H,1-3H3;2*1H/t5-;;/m0../s1.
What are the key properties of (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride?
(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride has a molecular weight of 213.11 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 167732679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).