(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

C9H18N4O — CID 79249141

IUPAC(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ncnn1C
InChIInChI=1S/C9H18N4O/c1-7(2)8(5-14)10-4-9-11-6-12-13(9)3/h6-8,10,14H,4-5H2,1-3H3/t8-/m1/s1
InChIKeyABQGFWKYMPUBMT-MRVPVSSYSA-N
MW198.27 g/mol
LogP-0.08
Rot. Bonds5

About (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (PubChem CID 79249141) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
PubChem CID79249141
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ncnn1C
InChIInChI=1S/C9H18N4O/c1-7(2)8(5-14)10-4-9-11-6-12-13(9)3/h6-8,10,14H,4-5H2,1-3H3/t8-/m1/s1
InChIKeyABQGFWKYMPUBMT-MRVPVSSYSA-N
XLogP-0.08
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
3,3-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115681286
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]heptan-4-amine
CID 115677442
4,4,4-trifluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115725795
(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
CID 79249698
6-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hept-5-en-2-amine
CID 115725776
(1S)-1-cyclohexyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81384071
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]octan-4-amine
CID 103787498
3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 79254884
(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
CID 75501743
2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]propan-1-ol
CID 115773269

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (CID 79249141) is (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is CC(C)[C@@H](CO)NCc1ncnn1C.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The InChIKey is ABQGFWKYMPUBMT-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-7(2)8(5-14)10-4-9-11-6-12-13(9)3/h6-8,10,14H,4-5H2,1-3H3/t8-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol has a molecular weight of 198.27 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 79249141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).