4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole

C12H12ClF2N3 — CID 113374613

IUPAC4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCCCl)nn2)cc1F
InChIInChI=1S/C12H12ClF2N3/c13-5-1-2-10-8-18(17-16-10)7-9-3-4-11(14)12(15)6-9/h3-4,6,8H,1-2,5,7H2
InChIKeyXHWBGEWZYOAVLA-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.78
Rot. Bonds5

About 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole

4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole (PubChem CID 113374613) has the molecular formula C12H12ClF2N3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
PubChem CID113374613
Molecular FormulaC12H12ClF2N3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCCCl)nn2)cc1F
InChIInChI=1S/C12H12ClF2N3/c13-5-1-2-10-8-18(17-16-10)7-9-3-4-11(14)12(15)6-9/h3-4,6,8H,1-2,5,7H2
InChIKeyXHWBGEWZYOAVLA-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 82930440
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
4-[[4-(2-chloroethyl)triazol-1-yl]methyl]pyridine
CID 62401771
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
CID 106869397
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The IUPAC name of 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole (CID 113374613) is 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole is Fc1ccc(Cn2cc(CCCCl)nn2)cc1F.
What is the InChIKey of 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The InChIKey is XHWBGEWZYOAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3/c13-5-1-2-10-8-18(17-16-10)7-9-3-4-11(14)12(15)6-9/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole?
4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole has a molecular weight of 271.70 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole is sourced from PubChem (CID 113374613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).