2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide

C31H33Cl4N7O4S — CID 130429823

IUPAC2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide
SMILESCNC(=O)C(=N/OC)/C(C)=C/COc1ccn(-c2ccc(Cl)cc2Cl)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3.C14H15Cl2N3OS/c1-11(16(22-25-3)17(24)20-2)7-9-26-15-6-8-23(21-15)14-5-4-12(18)10-13(14)19;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h4-8,10H,9H2,1-3H3,(H,20,24);1-4,9,20H,5-8H2,(H,17,18,21)/b11-7+,22-16+;
InChIKeyCXTRBMYDQSTIGY-AWXHTKFPSA-N
MW741.53 g/mol
LogP6.59
Rot. Bonds12

About 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide (PubChem CID 130429823) has the molecular formula C31H33Cl4N7O4S and a molecular weight of 741.53 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide.

Molecular Properties

Compound Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide
PubChem CID130429823
Molecular FormulaC31H33Cl4N7O4S
Molecular Weight741.53 g/mol
Exact Mass739.11
IUPAC Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide
SMILESCNC(=O)C(=N/OC)/C(C)=C/COc1ccn(-c2ccc(Cl)cc2Cl)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChIInChI=1S/C17H18Cl2N4O3.C14H15Cl2N3OS/c1-11(16(22-25-3)17(24)20-2)7-9-26-15-6-8-23(21-15)14-5-4-12(18)10-13(14)19;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h4-8,10H,9H2,1-3H3,(H,20,24);1-4,9,20H,5-8H2,(H,17,18,21)/b11-7+,22-16+;
InChIKeyCXTRBMYDQSTIGY-AWXHTKFPSA-N
XLogP6.59
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.53
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide?
The IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide (CID 130429823) is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide.
What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide?
The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide is CNC(=O)C(=N/OC)/C(C)=C/COc1ccn(-c2ccc(Cl)cc2Cl)n1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1.
What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide?
The InChIKey is CXTRBMYDQSTIGY-AWXHTKFPSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3.C14H15Cl2N3OS/c1-11(16(22-25-3)17(24)20-2)7-9-26-15-6-8-23(21-15)14-5-4-12(18)10-13(14)19;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h4-8,10H,9H2,1-3H3,(H,20,24);1-4,9,20H,5-8H2,(H,17,18,21)/b11-7+,22-16+;.
What are the key properties of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide?
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide has a molecular weight of 741.53 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;(E,2E)-5-[1-(2,4-dichlorophenyl)pyrazol-3-yl]oxy-2-methoxyimino-N,3-dimethylpent-3-enamide is sourced from PubChem (CID 130429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).