2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C9H8N4O — CID 137229357

IUPAC2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1ccccc1/C=N\c1ncn[nH]1
InChIInChI=1S/C9H8N4O/c14-8-4-2-1-3-7(8)5-10-9-11-6-12-13-9/h1-6,14H,(H,11,12,13)/b10-5-
InChIKeyBKYHBHVZLQLDIP-YHYXMXQVSA-N
MW188.19 g/mol
LogP1.26
Rot. Bonds2

About 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol

2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 137229357) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID137229357
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESOc1ccccc1/C=N\c1ncn[nH]1
InChIInChI=1S/C9H8N4O/c14-8-4-2-1-3-7(8)5-10-9-11-6-12-13-9/h1-6,14H,(H,11,12,13)/b10-5-
InChIKeyBKYHBHVZLQLDIP-YHYXMXQVSA-N
XLogP1.26
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 137229357) is 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol is Oc1ccccc1/C=N\c1ncn[nH]1.
What is the InChIKey of 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is BKYHBHVZLQLDIP-YHYXMXQVSA-N. The full InChI is InChI=1S/C9H8N4O/c14-8-4-2-1-3-7(8)5-10-9-11-6-12-13-9/h1-6,14H,(H,11,12,13)/b10-5-.
What are the key properties of 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 188.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 137229357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).