4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol

C13H18N4O — CID 61338534

IUPAC4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol
SMILESCCCc1nc(C(N)Cc2ccc(O)cc2)n[nH]1
InChIInChI=1S/C13H18N4O/c1-2-3-12-15-13(17-16-12)11(14)8-9-4-6-10(18)7-5-9/h4-7,11,18H,2-3,8,14H2,1H3,(H,15,16,17)
InChIKeyVXFKPUURNRXTLO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.71
Rot. Bonds5

About 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol

4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol (PubChem CID 61338534) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol
PubChem CID61338534
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol
SMILESCCCc1nc(C(N)Cc2ccc(O)cc2)n[nH]1
InChIInChI=1S/C13H18N4O/c1-2-3-12-15-13(17-16-12)11(14)8-9-4-6-10(18)7-5-9/h4-7,11,18H,2-3,8,14H2,1H3,(H,15,16,17)
InChIKeyVXFKPUURNRXTLO-UHFFFAOYSA-N
XLogP1.71
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol?
The IUPAC name of 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol (CID 61338534) is 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol.
What is the SMILES notation for 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol?
The canonical SMILES for 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol is CCCc1nc(C(N)Cc2ccc(O)cc2)n[nH]1.
What is the InChIKey of 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol?
The InChIKey is VXFKPUURNRXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-12-15-13(17-16-12)11(14)8-9-4-6-10(18)7-5-9/h4-7,11,18H,2-3,8,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol?
4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol has a molecular weight of 246.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol is sourced from PubChem (CID 61338534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).