2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C7H8Cl2N4O — CID 560224

IUPAC2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ncn[nH]2)CC1(Cl)Cl
InChIInChI=1S/C7H8Cl2N4O/c1-6(2-7(6,8)9)4(14)12-5-10-3-11-13-5/h3H,2H2,1H3,(H2,10,11,12,13,14)
InChIKeyANYYSUIJYINPMK-UHFFFAOYSA-N
MW235.07 g/mol
LogP1.33
Rot. Bonds2

About 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 560224) has the molecular formula C7H8Cl2N4O and a molecular weight of 235.07 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID560224
Molecular FormulaC7H8Cl2N4O
Molecular Weight235.07 g/mol
Exact Mass234.01
IUPAC Name2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ncn[nH]2)CC1(Cl)Cl
InChIInChI=1S/C7H8Cl2N4O/c1-6(2-7(6,8)9)4(14)12-5-10-3-11-13-5/h3H,2H2,1H3,(H2,10,11,12,13,14)
InChIKeyANYYSUIJYINPMK-UHFFFAOYSA-N
XLogP1.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 560224) is 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is CC1(C(=O)Nc2ncn[nH]2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is ANYYSUIJYINPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N4O/c1-6(2-7(6,8)9)4(14)12-5-10-3-11-13-5/h3H,2H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 235.07 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 560224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).