[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol

C10H10ClFN4O — CID 89205993

IUPAC[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2cc(F)ccc2CNCl)nn1
InChIInChI=1S/C10H10ClFN4O/c11-13-4-7-1-2-8(12)3-10(7)16-5-9(6-17)14-15-16/h1-3,5,13,17H,4,6H2
InChIKeyPBQWDOXLWLWSPR-UHFFFAOYSA-N
MW256.67 g/mol
LogP1.14
Rot. Bonds4

About [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol

[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol (PubChem CID 89205993) has the molecular formula C10H10ClFN4O and a molecular weight of 256.67 g/mol. Its IUPAC name is [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol
PubChem CID89205993
Molecular FormulaC10H10ClFN4O
Molecular Weight256.67 g/mol
Exact Mass256.05
IUPAC Name[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol
SMILESOCc1cn(-c2cc(F)ccc2CNCl)nn1
InChIInChI=1S/C10H10ClFN4O/c11-13-4-7-1-2-8(12)3-10(7)16-5-9(6-17)14-15-16/h1-3,5,13,17H,4,6H2
InChIKeyPBQWDOXLWLWSPR-UHFFFAOYSA-N
XLogP1.14
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol?
The IUPAC name of [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol (CID 89205993) is [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol is OCc1cn(-c2cc(F)ccc2CNCl)nn1.
What is the InChIKey of [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol?
The InChIKey is PBQWDOXLWLWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O/c11-13-4-7-1-2-8(12)3-10(7)16-5-9(6-17)14-15-16/h1-3,5,13,17H,4,6H2.
What are the key properties of [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol?
[1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol has a molecular weight of 256.67 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(chloroamino)methyl]-5-fluorophenyl]triazol-4-yl]methanol is sourced from PubChem (CID 89205993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).