1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole

C9H6F2IN3 — CID 105411294

IUPAC1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
SMILESFc1cc(F)cc(Cn2cnc(I)n2)c1
InChIInChI=1S/C9H6F2IN3/c10-7-1-6(2-8(11)3-7)4-15-5-13-9(12)14-15/h1-3,5H,4H2
InChIKeyJVEJMVCHEVLGDB-UHFFFAOYSA-N
MW321.07 g/mol
LogP2.21
Rot. Bonds2

About 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole

1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole (PubChem CID 105411294) has the molecular formula C9H6F2IN3 and a molecular weight of 321.07 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
PubChem CID105411294
Molecular FormulaC9H6F2IN3
Molecular Weight321.07 g/mol
Exact Mass320.96
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
SMILESFc1cc(F)cc(Cn2cnc(I)n2)c1
InChIInChI=1S/C9H6F2IN3/c10-7-1-6(2-8(11)3-7)4-15-5-13-9(12)14-15/h1-3,5H,4H2
InChIKeyJVEJMVCHEVLGDB-UHFFFAOYSA-N
XLogP2.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.07
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 79784814
1-[(3,4-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 82935002
1-[1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 105409610
1-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 145225019
1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 79784813
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole
CID 79785072
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
CID 106870865
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
3-[(4,5-diiodoimidazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114272432
1-[(3,5-difluorophenyl)methyl]azetidin-3-ol
CID 105407824
4-[[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide
CID 171344502

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole (CID 105411294) is 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole is Fc1cc(F)cc(Cn2cnc(I)n2)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole?
The InChIKey is JVEJMVCHEVLGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2IN3/c10-7-1-6(2-8(11)3-7)4-15-5-13-9(12)14-15/h1-3,5H,4H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole?
1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole has a molecular weight of 321.07 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-iodo-1,2,4-triazole is sourced from PubChem (CID 105411294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).