1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol

C8H16N4O — CID 64821649

IUPAC1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nc(C)n(CCC(O)CN)n1
InChIInChI=1S/C8H16N4O/c1-6-10-7(2)12(11-6)4-3-8(13)5-9/h8,13H,3-5,9H2,1-2H3
InChIKeyFDKQLNHTCFJLRE-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.40
Rot. Bonds4

About 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol

1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 64821649) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol
PubChem CID64821649
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nc(C)n(CCC(O)CN)n1
InChIInChI=1S/C8H16N4O/c1-6-10-7(2)12(11-6)4-3-8(13)5-9/h8,13H,3-5,9H2,1-2H3
InChIKeyFDKQLNHTCFJLRE-UHFFFAOYSA-N
XLogP-0.40
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol (CID 64821649) is 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol is Cc1nc(C)n(CCC(O)CN)n1.
What is the InChIKey of 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FDKQLNHTCFJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-6-10-7(2)12(11-6)4-3-8(13)5-9/h8,13H,3-5,9H2,1-2H3.
What are the key properties of 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol?
1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 184.24 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 64821649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).