2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

C9H7ClN4O — CID 901828

IUPAC2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Cl)cccc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H7ClN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)
InChIKeyRWLXNNTVECUSHB-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.91
Rot. Bonds2

About 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (PubChem CID 901828) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
PubChem CID901828
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Cl)cccc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H7ClN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)
InChIKeyRWLXNNTVECUSHB-UHFFFAOYSA-N
XLogP1.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dichloro-6-[(1,2,4-triazol-4-ylamino)methyl]phenol
CID 950713
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
2,4-dichloro-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135650425
4-chloro-2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 156013556
2-{[(1H-1,2,4-triazol-5-yl)imino]methyl}phenol
CID 246394
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
4-Chloro-2-[(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 136143698
2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 919414
2-prop-2-enyl-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 658688
4-chloro-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458821
(z)-2-[(1h-1,2,4-Triazol-3-ylimino)methyl] phenol
CID 137229357
5-Chloro-2-[(1h-[1,2,4]-triazol-3-ylimino)-methyl]-phenol
CID 137279450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The IUPAC name of 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (CID 901828) is 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.
What is the SMILES notation for 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The canonical SMILES for 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is Oc1c(Cl)cccc1C=Nc1ncn[nH]1.
What is the InChIKey of 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The InChIKey is RWLXNNTVECUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-7-3-1-2-6(8(7)15)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14).
What are the key properties of 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol has a molecular weight of 222.64 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is sourced from PubChem (CID 901828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).