2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline

C16H15ClN4O2 — CID 82569500

IUPAC2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cccc(OC)c1-c1nc(-c2ccc(Cl)c(N)c2)n[nH]1
InChIInChI=1S/C16H15ClN4O2/c1-22-12-4-3-5-13(23-2)14(12)16-19-15(20-21-16)9-6-7-10(17)11(18)8-9/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyBWLKDKMNOMSTAY-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.39
Rot. Bonds4

About 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569500) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569500
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCOc1cccc(OC)c1-c1nc(-c2ccc(Cl)c(N)c2)n[nH]1
InChIInChI=1S/C16H15ClN4O2/c1-22-12-4-3-5-13(23-2)14(12)16-19-15(20-21-16)9-6-7-10(17)11(18)8-9/h3-8H,18H2,1-2H3,(H,19,20,21)
InChIKeyBWLKDKMNOMSTAY-UHFFFAOYSA-N
XLogP3.39
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569500) is 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline is COc1cccc(OC)c1-c1nc(-c2ccc(Cl)c(N)c2)n[nH]1.
What is the InChIKey of 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is BWLKDKMNOMSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-22-12-4-3-5-13(23-2)14(12)16-19-15(20-21-16)9-6-7-10(17)11(18)8-9/h3-8H,18H2,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 330.78 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).