2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide

C13H16ClN5O2 — CID 114419794

IUPAC2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C13H16ClN5O2/c1-8(15)11-6-19(18-17-11)7-13(20)16-10-5-9(14)3-4-12(10)21-2/h3-6,8H,7,15H2,1-2H3,(H,16,20)
InChIKeyBYQJYKHBIGSPRA-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 114419794) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID114419794
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cc(C(C)N)nn1
InChIInChI=1S/C13H16ClN5O2/c1-8(15)11-6-19(18-17-11)7-13(20)16-10-5-9(14)3-4-12(10)21-2/h3-6,8H,7,15H2,1-2H3,(H,16,20)
InChIKeyBYQJYKHBIGSPRA-UHFFFAOYSA-N
XLogP1.60
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112520800
N-(5-chloro-2-methoxyphenyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112520798
2-[4-(1-aminopropyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 106227595
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 116642311
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
N-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428388
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 35540790
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521514
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 114419794) is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1cc(C(C)N)nn1.
What is the InChIKey of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is BYQJYKHBIGSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-8(15)11-6-19(18-17-11)7-13(20)16-10-5-9(14)3-4-12(10)21-2/h3-6,8H,7,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 309.76 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 114419794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).