2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol

C16H24N4O — CID 81399724

IUPAC2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H24N4O/c1-3-16(4-2,11-21)10-18-15-7-5-14(6-8-15)9-20-13-17-12-19-20/h5-8,12-13,18,21H,3-4,9-11H2,1-2H3
InChIKeyRZDPQMIZZZGENG-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.54
Rot. Bonds8

About 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol

2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol (PubChem CID 81399724) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol
PubChem CID81399724
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H24N4O/c1-3-16(4-2,11-21)10-18-15-7-5-14(6-8-15)9-20-13-17-12-19-20/h5-8,12-13,18,21H,3-4,9-11H2,1-2H3
InChIKeyRZDPQMIZZZGENG-UHFFFAOYSA-N
XLogP2.54
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol (CID 81399724) is 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol is CCC(CC)(CO)CNc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol?
The InChIKey is RZDPQMIZZZGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-16(4-2,11-21)10-18-15-7-5-14(6-8-15)9-20-13-17-12-19-20/h5-8,12-13,18,21H,3-4,9-11H2,1-2H3.
What are the key properties of 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol?
2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol has a molecular weight of 288.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol is sourced from PubChem (CID 81399724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).