1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol

C8H16N4O — CID 114420023

IUPAC1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C8H16N4O/c1-3-7(13)4-12-5-8(6(2)9)10-11-12/h5-7,13H,3-4,9H2,1-2H3
InChIKeyAQTDKBRVXDGWEX-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.07
Rot. Bonds4

About 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol

1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol (PubChem CID 114420023) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol
PubChem CID114420023
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C8H16N4O/c1-3-7(13)4-12-5-8(6(2)9)10-11-12/h5-7,13H,3-4,9H2,1-2H3
InChIKeyAQTDKBRVXDGWEX-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1-aminoethyl)triazol-1-yl]propane-1,2-diol
CID 114420161
1-[4-(1-aminoethyl)triazol-1-yl]propan-2-ol
CID 114419408
4-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol
CID 114419575
1-[1-(2-aminoethyl)triazol-4-yl]ethanamine
CID 114419716
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
1-(2-hydroxybutyl)triazole-4-carbaldehyde
CID 66216382
3-[4-(1-aminoethyl)triazol-1-yl]propan-1-amine
CID 114419828
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
(1S)-1-(1-butan-2-yltriazol-4-yl)ethanamine
CID 130567529
1-[1-(2-methoxyethyl)triazol-4-yl]ethanamine
CID 114420137
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
3-[4-(1-aminoethyl)triazol-1-yl]-N-ethylpropanamide
CID 114419407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol?
The IUPAC name of 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol (CID 114420023) is 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol is CCC(O)Cn1cc(C(C)N)nn1.
What is the InChIKey of 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol?
The InChIKey is AQTDKBRVXDGWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-3-7(13)4-12-5-8(6(2)9)10-11-12/h5-7,13H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol?
1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol has a molecular weight of 184.24 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)triazol-1-yl]butan-2-ol is sourced from PubChem (CID 114420023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).