2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol

C12H14N4O — CID 929788

IUPAC2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESC=CCc1cccc(CNn2cnnc2)c1O
InChIInChI=1S/C12H14N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-6,8-9,15,17H,1,4,7H2
InChIKeyFXWCABMJCVXJPX-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.46
Rot. Bonds5

About 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol

2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 929788) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID929788
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESC=CCc1cccc(CNn2cnnc2)c1O
InChIInChI=1S/C12H14N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-6,8-9,15,17H,1,4,7H2
InChIKeyFXWCABMJCVXJPX-UHFFFAOYSA-N
XLogP1.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol (CID 929788) is 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol is C=CCc1cccc(CNn2cnnc2)c1O.
What is the InChIKey of 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is FXWCABMJCVXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-6,8-9,15,17H,1,4,7H2.
What are the key properties of 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 230.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-[(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 929788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).