N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide

C9H14Cl3N5O — CID 170458500

IUPACN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(n1ncnc1N)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3N5O/c1-5(2)3-6(18)16-7(9(10,11)12)17-8(13)14-4-15-17/h4-5,7H,3H2,1-2H3,(H,16,18)(H2,13,14,15)
InChIKeyRUSOCFNLGFCPDO-UHFFFAOYSA-N
MW314.60 g/mol
LogP1.89
Rot. Bonds4

About N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide

N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide (PubChem CID 170458500) has the molecular formula C9H14Cl3N5O and a molecular weight of 314.60 g/mol. Its IUPAC name is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide
PubChem CID170458500
Molecular FormulaC9H14Cl3N5O
Molecular Weight314.60 g/mol
Exact Mass313.03
IUPAC NameN-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(n1ncnc1N)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3N5O/c1-5(2)3-6(18)16-7(9(10,11)12)17-8(13)14-4-15-17/h4-5,7H,3H2,1-2H3,(H,16,18)(H2,13,14,15)
InChIKeyRUSOCFNLGFCPDO-UHFFFAOYSA-N
XLogP1.89
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide?
The IUPAC name of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide (CID 170458500) is N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide?
The canonical SMILES for N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide is CC(C)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]-3-methylbutanamide?
The InChIKey is RUSOCFNLGFCPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl3N5O/c1-5(2)3-6(18)16-7(9(10,11)12)17-8(13)14-4-15-17/h4-5,7H,3H2,1-2H3,(H,16,18)(H2,13,14,15).
What are the key properties of N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide?
N-[1-(5-amino-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl]-3-methylbutanamide has a molecular weight of 314.60 g/mol, XLogP of 1.89, 4 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]-3-methylbutanamide is sourced from PubChem (CID 170458500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).