N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide

C6H8Cl3N5O — CID 170458421

IUPACN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)NC(n1ncnc1N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N5O/c1-3(15)13-4(6(7,8)9)14-5(10)11-2-12-14/h2,4H,1H3,(H,13,15)(H2,10,11,12)
InChIKeyUYNAXMXDZAQOJJ-UHFFFAOYSA-N
MW272.52 g/mol
LogP0.87
Rot. Bonds2

About N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide

N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide (PubChem CID 170458421) has the molecular formula C6H8Cl3N5O and a molecular weight of 272.52 g/mol. Its IUPAC name is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide.

Molecular Properties

Compound NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide
PubChem CID170458421
Molecular FormulaC6H8Cl3N5O
Molecular Weight272.52 g/mol
Exact Mass270.98
IUPAC NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)NC(n1ncnc1N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N5O/c1-3(15)13-4(6(7,8)9)14-5(10)11-2-12-14/h2,4H,1H3,(H,13,15)(H2,10,11,12)
InChIKeyUYNAXMXDZAQOJJ-UHFFFAOYSA-N
XLogP0.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,2,4-triazol-2-yl)-2,2,2-trichloroethyl]-ethoxycarbonylamine
CID 129741094
N-(1-(5-amino-1h-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamide
CID 170458397
N-(1-(5-amino-1h-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)-3-methylbutanamide
CID 170458500
N-(2,2,2-trichloro-1-(1H-1,2,4-triazol-1-yl)ethyl)isobutyramide
CID 3474154
1,1-Dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea
CID 44721767
N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]formamide
CID 13051752
N-[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 13051753
N-[1-(tetrazol-1-yl)ethyl]acetamide
CID 18935659
2,2-dimethyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]propanamide
CID 20355898
N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]butanamide
CID 20355908
1-(1-Acetamino-2,2,3-trichloro-n-propyl)-1,2,4-triazole
CID 20355912
2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]propanamide
CID 20355916

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The IUPAC name of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide (CID 170458421) is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide.
What is the SMILES notation for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The canonical SMILES for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide is CC(=O)NC(n1ncnc1N)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide?
The InChIKey is UYNAXMXDZAQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3N5O/c1-3(15)13-4(6(7,8)9)14-5(10)11-2-12-14/h2,4H,1H3,(H,13,15)(H2,10,11,12).
What are the key properties of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide?
N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide has a molecular weight of 272.52 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]acetamide is sourced from PubChem (CID 170458421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).