2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide

C12H13Cl2N5O — CID 104727118

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
SMILESCc1cc(Cl)c(NC(=O)Cn2cc(CN)nn2)cc1Cl
InChIInChI=1S/C12H13Cl2N5O/c1-7-2-10(14)11(3-9(7)13)16-12(20)6-19-5-8(4-15)17-18-19/h2-3,5H,4,6,15H2,1H3,(H,16,20)
InChIKeyCAUHXHPEXWOFHC-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.99
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide (PubChem CID 104727118) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
PubChem CID104727118
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
SMILESCc1cc(Cl)c(NC(=O)Cn2cc(CN)nn2)cc1Cl
InChIInChI=1S/C12H13Cl2N5O/c1-7-2-10(14)11(3-9(7)13)16-12(20)6-19-5-8(4-15)17-18-19/h2-3,5H,4,6,15H2,1H3,(H,16,20)
InChIKeyCAUHXHPEXWOFHC-UHFFFAOYSA-N
XLogP1.99
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
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-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 116642139
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
N-(3-chloro-4-methylphenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66194085
N-(4-bromo-2-chlorophenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66193871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide (CID 104727118) is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide is Cc1cc(Cl)c(NC(=O)Cn2cc(CN)nn2)cc1Cl.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide?
The InChIKey is CAUHXHPEXWOFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-7-2-10(14)11(3-9(7)13)16-12(20)6-19-5-8(4-15)17-18-19/h2-3,5H,4,6,15H2,1H3,(H,16,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide has a molecular weight of 314.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide is sourced from PubChem (CID 104727118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).