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

C8H16N4O — CID 62117692

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1nncn1C
InChIInChI=1S/C8H16N4O/c1-3-7(13)4-9-5-8-11-10-6-12(8)2/h6-7,9,13H,3-5H2,1-2H3
InChIKeyMIMVVWWZEBAUFW-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.32
Rot. Bonds5

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

1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol (PubChem CID 62117692) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
PubChem CID62117692
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1nncn1C
InChIInChI=1S/C8H16N4O/c1-3-7(13)4-9-5-8-11-10-6-12(8)2/h6-7,9,13H,3-5H2,1-2H3
InChIKeyMIMVVWWZEBAUFW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol (CID 62117692) is 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol is CCC(O)CNCc1nncn1C.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol?
The InChIKey is MIMVVWWZEBAUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-7(13)4-9-5-8-11-10-6-12(8)2/h6-7,9,13H,3-5H2,1-2H3.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol?
1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-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 1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol is sourced from PubChem (CID 62117692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).