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

C9H10N4O — CID 661455

IUPAC2-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNn1cnnc1
InChIInChI=1S/C9H10N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-4,6-7,12,14H,5H2
InChIKeyJHBFAVGNMSUMOQ-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.73
Rot. Bonds3

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

2-[(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 661455) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 2-[(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID661455
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name2-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1CNn1cnnc1
InChIInChI=1S/C9H10N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-4,6-7,12,14H,5H2
InChIKeyJHBFAVGNMSUMOQ-UHFFFAOYSA-N
XLogP0.73
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
2,4-Dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 950713
2-(((4H-1,2,4-triazol-4-yl)amino)methyl)-4-chlorophenol
CID 1079722
2-Allyl-6-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 929788
5-Methoxy-2-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 930948
N-[(2-ethoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 2193446
2-Methoxy-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 950750
2,4-dibromo-6-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 4552200
4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate
CID 2947697
2-(4H-1,2,4-triazol-3-yl)phenol
CID 136008534
4-Methyl-2-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 1079724
4-Bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 661648

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 2-[(1,2,4-triazol-4-ylamino)methyl]phenol (CID 661455) is 2-[(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2-[(1,2,4-triazol-4-ylamino)methyl]phenol is Oc1ccccc1CNn1cnnc1.
What is the InChIKey of 2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is JHBFAVGNMSUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-4,6-7,12,14H,5H2.
What are the key properties of 2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
2-[(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 190.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 661455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).