[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol

C15H22N4O — CID 138047651

IUPAC[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol
SMILESCC(C)C(CNCc1n[nH]c(CO)n1)c1ccccc1
InChIInChI=1S/C15H22N4O/c1-11(2)13(12-6-4-3-5-7-12)8-16-9-14-17-15(10-20)19-18-14/h3-7,11,13,16,20H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyCHELYHBGHPQPSZ-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.83
Rot. Bonds7

About [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol

[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 138047651) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol
PubChem CID138047651
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol
SMILESCC(C)C(CNCc1n[nH]c(CO)n1)c1ccccc1
InChIInChI=1S/C15H22N4O/c1-11(2)13(12-6-4-3-5-7-12)8-16-9-14-17-15(10-20)19-18-14/h3-7,11,13,16,20H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyCHELYHBGHPQPSZ-UHFFFAOYSA-N
XLogP1.83
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol (CID 138047651) is [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol is CC(C)C(CNCc1n[nH]c(CO)n1)c1ccccc1.
What is the InChIKey of [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is CHELYHBGHPQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11(2)13(12-6-4-3-5-7-12)8-16-9-14-17-15(10-20)19-18-14/h3-7,11,13,16,20H,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol?
[3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 274.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-methyl-2-phenylbutyl)amino]methyl]-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 138047651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).