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

C9H8Cl2N4O — CID 950713

IUPAC2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNn1cnnc1
InChIInChI=1S/C9H8Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-2,4-5,14,16H,3H2
InChIKeyBRTUSYUVUGWYTG-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.03
Rot. Bonds3

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

2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 950713) has the molecular formula C9H8Cl2N4O and a molecular weight of 259.10 g/mol. Its IUPAC name is 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID950713
Molecular FormulaC9H8Cl2N4O
Molecular Weight259.10 g/mol
Exact Mass258.01
IUPAC Name2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNn1cnnc1
InChIInChI=1S/C9H8Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-2,4-5,14,16H,3H2
InChIKeyBRTUSYUVUGWYTG-UHFFFAOYSA-N
XLogP2.03
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.03
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-Chloro-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 1079722
2-(1-((4H-1,2,4-triazol-4-yl)amino)ethyl)-4-chlorophenol
CID 2947697
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
2,4-dichloro-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135650425
2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 919414
4-chloro-2-[(1S)-1-(1,2,4-triazol-4-ylamino)ethyl]phenol
CID 933653
2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 1394582
2-[(S)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 1394584
2-[(2-Chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
CID 4977338
2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 901828
2,4-dichloro-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135458804
4-chloro-2-[1-(4H-1,2,4-triazol-1-ium-4-ylamino)ethyl]phenolate
CID 4976786

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol (CID 950713) is 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNn1cnnc1.
What is the InChIKey of 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is BRTUSYUVUGWYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-2,4-5,14,16H,3H2.
What are the key properties of 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol?
2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 259.10 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).