2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

C14H18ClN5O — CID 116642139

IUPAC2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2cc(CCN)nn2)c(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-9-5-10(2)14(12(15)6-9)17-13(21)8-20-7-11(3-4-16)18-19-20/h5-7H,3-4,8,16H2,1-2H3,(H,17,21)
InChIKeyMZSMJTHXMBJTQR-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 116642139) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID116642139
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)Cn2cc(CCN)nn2)c(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-9-5-10(2)14(12(15)6-9)17-13(21)8-20-7-11(3-4-16)18-19-20/h5-7H,3-4,8,16H2,1-2H3,(H,17,21)
InChIKeyMZSMJTHXMBJTQR-UHFFFAOYSA-N
XLogP1.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 116642275
2-[4-(2-aminoethyl)triazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 116641828
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 116642136
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 116642311
2-[4-(2-aminoethyl)triazol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 116642022
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 80735511
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 116642139) is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)Cn2cc(CCN)nn2)c(Cl)c1.
What is the InChIKey of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is MZSMJTHXMBJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9-5-10(2)14(12(15)6-9)17-13(21)8-20-7-11(3-4-16)18-19-20/h5-7H,3-4,8,16H2,1-2H3,(H,17,21).
What are the key properties of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 307.79 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 116642139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).