2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol

C9H18N4O — CID 115359975

IUPAC2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
SMILESCn1ncnc1CNCC(C)(C)CO
InChIInChI=1S/C9H18N4O/c1-9(2,6-14)5-10-4-8-11-7-12-13(8)3/h7,10,14H,4-6H2,1-3H3
InChIKeyLMIPTRRHSNVXHH-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.08
Rot. Bonds5

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

2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol (PubChem CID 115359975) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
PubChem CID115359975
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
SMILESCn1ncnc1CNCC(C)(C)CO
InChIInChI=1S/C9H18N4O/c1-9(2,6-14)5-10-4-8-11-7-12-13(8)3/h7,10,14H,4-6H2,1-3H3
InChIKeyLMIPTRRHSNVXHH-UHFFFAOYSA-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

5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
CID 107317324
2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propane-1,3-diol
CID 107865257
2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 103461398
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 81411652
2,2-dimethyl-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol
CID 115745052
3,3-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115681286
2,2-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115689868
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 106371812
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine
CID 106211368

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol (CID 115359975) is 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol is Cn1ncnc1CNCC(C)(C)CO.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol?
The InChIKey is LMIPTRRHSNVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,6-14)5-10-4-8-11-7-12-13(8)3/h7,10,14H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol?
2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-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 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol is sourced from PubChem (CID 115359975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).