4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole

C14H18ClN3O3 — CID 112717614

IUPAC4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
SMILESCOc1c(Cl)cc(C(C)Cc2cn[nH]n2)c(OC)c1OC
InChIInChI=1S/C14H18ClN3O3/c1-8(5-9-7-16-18-17-9)10-6-11(15)13(20-3)14(21-4)12(10)19-2/h6-8H,5H2,1-4H3,(H,16,17,18)
InChIKeyZJGPEZWVHVEFPI-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.83
Rot. Bonds6

About 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole

4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole (PubChem CID 112717614) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
PubChem CID112717614
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
SMILESCOc1c(Cl)cc(C(C)Cc2cn[nH]n2)c(OC)c1OC
InChIInChI=1S/C14H18ClN3O3/c1-8(5-9-7-16-18-17-9)10-6-11(15)13(20-3)14(21-4)12(10)19-2/h6-8H,5H2,1-4H3,(H,16,17,18)
InChIKeyZJGPEZWVHVEFPI-UHFFFAOYSA-N
XLogP2.83
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
CID 112719483
4-[2-(5-chloro-2,4-diethoxyphenyl)propyl]-2H-triazole
CID 112719680
4-[2-(2-bromo-4,5-dimethoxyphenyl)propyl]-2H-triazole
CID 112719708
4-[2-(5-fluoro-2-methoxyphenyl)propyl]-2H-triazole
CID 112719715
4-[2-(4-methoxy-2-methylphenyl)propyl]-2H-triazole
CID 112719037
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
CID 112717204
1-amino-4-(5-chloro-2,3,4-trimethoxyphenyl)pentan-2-ol
CID 83925659
4-[2-(3,5-dichloro-2-ethoxyphenyl)butyl]-2H-triazole
CID 112719475
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
4-[2-(5-chloro-2,4-diethoxyphenyl)butyl]-2H-triazole
CID 112719681
2-(5-chloro-2,3-dimethoxy-4-methylphenyl)propan-1-ol
CID 117363900
4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
CID 112719703

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole (CID 112717614) is 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole is COc1c(Cl)cc(C(C)Cc2cn[nH]n2)c(OC)c1OC.
What is the InChIKey of 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole?
The InChIKey is ZJGPEZWVHVEFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-8(5-9-7-16-18-17-9)10-6-11(15)13(20-3)14(21-4)12(10)19-2/h6-8H,5H2,1-4H3,(H,16,17,18).
What are the key properties of 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole?
4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole has a molecular weight of 311.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole is sourced from PubChem (CID 112717614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).