(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol

C8H16N4O — CID 104980852

IUPAC(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn(C)nn1
InChIInChI=1S/C8H16N4O/c1-3-7(6-13)9-4-8-5-12(2)11-10-8/h5,7,9,13H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyIFCQICSJIZOIEL-ZETCQYMHSA-N
MW184.24 g/mol
LogP-0.32
Rot. Bonds5

About (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol

(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol (PubChem CID 104980852) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol
PubChem CID104980852
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn(C)nn1
InChIInChI=1S/C8H16N4O/c1-3-7(6-13)9-4-8-5-12(2)11-10-8/h5,7,9,13H,3-4,6H2,1-2H3/t7-/m0/s1
InChIKeyIFCQICSJIZOIEL-ZETCQYMHSA-N
XLogP-0.32
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411
3-[(1-methyltriazol-4-yl)methylamino]propane-1,2-diol
CID 66176969
N-[(1-methyltriazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 62755644
N-ethyl-2-[(1-methyltriazol-4-yl)methylamino]propanamide
CID 62755761
(2R)-2-(thiadiazol-4-ylmethylamino)butan-1-ol
CID 103924393
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butan-1-ol
CID 83086959
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butan-1-ol
CID 115331507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol (CID 104980852) is (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cn(C)nn1.
What is the InChIKey of (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol?
The InChIKey is IFCQICSJIZOIEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-7(6-13)9-4-8-5-12(2)11-10-8/h5,7,9,13H,3-4,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol?
(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol has a molecular weight of 184.24 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 104980852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).