2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide

C18H18ClN5O2 — CID 167799266

IUPAC2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(Cl)c1CNC(=O)Cn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C18H18ClN5O2/c1-26-17-7-3-6-15(19)14(17)9-21-18(25)11-24-10-16(22-23-24)12-4-2-5-13(20)8-12/h2-8,10H,9,11,20H2,1H3,(H,21,25)
InChIKeyDSSXNJOSNMJCDI-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide

2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide (PubChem CID 167799266) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide
PubChem CID167799266
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(Cl)c1CNC(=O)Cn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C18H18ClN5O2/c1-26-17-7-3-6-15(19)14(17)9-21-18(25)11-24-10-16(22-23-24)12-4-2-5-13(20)8-12/h2-8,10H,9,11,20H2,1H3,(H,21,25)
InChIKeyDSSXNJOSNMJCDI-UHFFFAOYSA-N
XLogP2.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide (CID 167799266) is 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide is COc1cccc(Cl)c1CNC(=O)Cn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide?
The InChIKey is DSSXNJOSNMJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-26-17-7-3-6-15(19)14(17)9-21-18(25)11-24-10-16(22-23-24)12-4-2-5-13(20)8-12/h2-8,10H,9,11,20H2,1H3,(H,21,25).
What are the key properties of 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide?
2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide has a molecular weight of 371.83 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 167799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).