4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole

C14H17Cl2N3O — CID 112719483

IUPAC4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
SMILESCCCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn[nH]n1
InChIInChI=1S/C14H17Cl2N3O/c1-3-4-20-14-12(6-10(15)7-13(14)16)9(2)5-11-8-17-19-18-11/h6-9H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyNERNBKIWLZFCPT-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.25
Rot. Bonds6

About 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole

4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole (PubChem CID 112719483) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
PubChem CID112719483
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
SMILESCCCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn[nH]n1
InChIInChI=1S/C14H17Cl2N3O/c1-3-4-20-14-12(6-10(15)7-13(14)16)9(2)5-11-8-17-19-18-11/h6-9H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyNERNBKIWLZFCPT-UHFFFAOYSA-N
XLogP4.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,5-dichloro-2-ethoxyphenyl)butyl]-2H-triazole
CID 112719475
4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
CID 112717614
4-[2-(5-chloro-2,4-diethoxyphenyl)propyl]-2H-triazole
CID 112719680
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105
4-(3,5-dichloro-2-propoxyphenyl)pentan-1-amine
CID 83941338
2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane
CID 83941372
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
CID 112717204
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
CID 112719703
4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
CID 83941299
3,5-dichloro-2-propoxyphenol
CID 82267104

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole (CID 112719483) is 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole is CCCOc1c(Cl)cc(Cl)cc1C(C)Cc1cn[nH]n1.
What is the InChIKey of 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole?
The InChIKey is NERNBKIWLZFCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-4-20-14-12(6-10(15)7-13(14)16)9(2)5-11-8-17-19-18-11/h6-9H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole?
4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole has a molecular weight of 314.22 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole is sourced from PubChem (CID 112719483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).